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2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)acetic acid
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ChemBase ID:
13012
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Molecular Formular:
C10H9N3O6S
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Molecular Mass:
299.25996
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Monoisotopic Mass:
299.02120602
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SMILES and InChIs
SMILES:
c12ccc(cc1[nH]c(=O)c(=O)[nH]2)S(=O)(=O)NCC(=O)O
Canonical SMILES:
OC(=O)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI:
InChI=1S/C10H9N3O6S/c14-8(15)4-11-20(18,19)5-1-2-6-7(3-5)13-10(17)9(16)12-6/h1-3,11H,4H2,(H,12,16)(H,13,17)(H,14,15)
InChIKey:
GKZUIFYTNMKFAF-UHFFFAOYSA-N
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Cite this record
CBID:13012 http://www.chembase.cn/molecule-13012.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamido)acetic acid
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IUPAC Traditional name
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2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamidoacetic acid
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Synonyms
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(2,3-Dioxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonylamino)-acetic acid
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N-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]glycine
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CAS Number
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MDL Number
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MFCD20503004
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MFCD02813926
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.6688168
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-3.813257
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LogD (pH = 7.4)
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-4.565762
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Log P
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-1.0607034
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Molar Refractivity
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68.0744 cm3
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Polarizability
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25.487312 Å3
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Polar Surface Area
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141.67 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent