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352548-58-4 molecular structure
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2-[(1-acetyl-1H-indol-3-yl)amino]benzoic acid

ChemBase ID: 311394
Molecular Formular: C17H14N2O3
Molecular Mass: 294.30466
Monoisotopic Mass: 294.10044232
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)Nc1c(C(=O)O)cccc1)C(=O)C
Canonical SMILES:
OC(=O)c1ccccc1Nc1cn(c2c1cccc2)C(=O)C
InChI:
InChI=1S/C17H14N2O3/c1-11(20)19-10-15(12-6-3-5-9-16(12)19)18-14-8-4-2-7-13(14)17(21)22/h2-10,18H,1H3,(H,21,22)
InChIKey:
CQYUJQLWWXSHEK-UHFFFAOYSA-N

Cite this record

CBID:311394 http://www.chembase.cn/molecule-311394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-acetyl-1H-indol-3-yl)amino]benzoic acid
IUPAC Traditional name
2-[(1-acetylindol-3-yl)amino]benzoic acid
Synonyms
2-[(1-acetyl-1H-indol-3-yl)amino]benzoic acid
CAS Number
352548-58-4
MDL Number
MFCD01548433

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1065867  LogD (pH = 7.4) 0.53631145 
Log P 3.7893257  Molar Refractivity 82.1572 cm3
Polarizability 32.321106 Å3 Polar Surface Area 71.33 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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