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2-amino-7-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
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ChemBase ID:
814252
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Molecular Formular:
C11H12N2O4
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Molecular Mass:
236.22398
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Monoisotopic Mass:
236.07970687
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SMILES and InChIs
SMILES:
c1(cc2c(cc1)CCC(C2)(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES:
OC(=O)C1(N)CCc2c(C1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C11H12N2O4/c12-11(10(14)15)4-3-7-1-2-9(13(16)17)5-8(7)6-11/h1-2,5H,3-4,6,12H2,(H,14,15)
InChIKey:
LPCXZLXFPUUDMO-UHFFFAOYSA-N
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Cite this record
CBID:814252 http://www.chembase.cn/molecule-814252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-7-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
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IUPAC Traditional name
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2-amino-7-nitro-3,4-dihydro-1H-naphthalene-2-carboxylic acid
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Synonyms
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2-amino-7-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
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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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1.3578148
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.68458915
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LogD (pH = 7.4)
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-0.6868682
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Log P
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-0.6846351
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Molar Refractivity
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59.3121 cm3
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Polarizability
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22.776379 Å3
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Polar Surface Area
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106.46 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent