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162214363 molecular structure
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2-(1H-indol-3-yl)-2-[(2-methylpropyl)amino]acetic acid

ChemBase ID: 120010
Molecular Formular: C14H18N2O2
Molecular Mass: 246.30492
Monoisotopic Mass: 246.13682783
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)C(NCC(C)C)C(=O)O
Canonical SMILES:
CC(CNC(c1c[nH]c2c1cccc2)C(=O)O)C
InChI:
InChI=1S/C14H18N2O2/c1-9(2)7-16-13(14(17)18)11-8-15-12-6-4-3-5-10(11)12/h3-6,8-9,13,15-16H,7H2,1-2H3,(H,17,18)
InChIKey:
GZJPKAROFVPEOU-UHFFFAOYSA-N

Cite this record

CBID:120010 http://www.chembase.cn/molecule-120010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-indol-3-yl)-2-[(2-methylpropyl)amino]acetic acid
IUPAC Traditional name
1H-indol-3-yl[(2-methylpropyl)amino]acetic acid
Synonyms
2-(1H-indol-3-yl)-2-(isobutylamino)acetic acid
PubChem SID
162214363
PubChem CID
42649464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 42649464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1445522  H Acceptors
H Donor LogD (pH = 5.5) 0.0931628 
LogD (pH = 7.4) 0.092854075  Log P 0.0932587 
Molar Refractivity 69.9666 cm3 Polarizability 28.623993 Å3
Polar Surface Area 65.12 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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