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2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
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ChemBase ID:
270268
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Molecular Formular:
C11H12N2O3
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Molecular Mass:
220.22458
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Monoisotopic Mass:
220.08479225
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SMILES and InChIs
SMILES:
N1C(=O)C(Nc2c1cc(C(=O)O)cc2)CC
Canonical SMILES:
CCC1Nc2ccc(cc2NC1=O)C(=O)O
InChI:
InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey:
RSQRDVPENVGBIX-UHFFFAOYSA-N
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Cite this record
CBID:270268 http://www.chembase.cn/molecule-270268.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
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IUPAC Traditional name
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2-ethyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
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Synonyms
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2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
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MDL Number
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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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4.5624905
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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0.14994684
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LogD (pH = 7.4)
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-1.6238521
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Log P
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1.1339328
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Molar Refractivity
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60.8298 cm3
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Polarizability
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21.679146 Å3
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Polar Surface Area
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78.43 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent