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162214469 molecular structure
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2-(4-amino-1H-indol-1-yl)acetic acid

ChemBase ID: 120116
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
n1(c2c(cc1)c(N)ccc2)CC(=O)O
Canonical SMILES:
OC(=O)Cn1ccc2c1cccc2N
InChI:
InChI=1S/C10H10N2O2/c11-8-2-1-3-9-7(8)4-5-12(9)6-10(13)14/h1-5H,6,11H2,(H,13,14)
InChIKey:
FBUKGBFOOAVIJN-UHFFFAOYSA-N

Cite this record

CBID:120116 http://www.chembase.cn/molecule-120116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-amino-1H-indol-1-yl)acetic acid
IUPAC Traditional name
(4-aminoindol-1-yl)acetic acid
Synonyms
2-(4-amino-1H-indol-1-yl)acetic acid
PubChem SID
162214469
PubChem CID
17955381

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 17955381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.641789  H Acceptors
H Donor LogD (pH = 5.5) -0.11308973 
LogD (pH = 7.4) -1.8664951  Log P 0.6646142 
Molar Refractivity 52.8262 cm3 Polarizability 20.856125 Å3
Polar Surface Area 68.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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