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2400-51-3 molecular structure
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2-hydroxy-1-(1H-indol-3-yl)ethan-1-one

ChemBase ID: 181626
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)C(=O)CO
Canonical SMILES:
OCC(=O)c1c[nH]c2c1cccc2
InChI:
InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2
InChIKey:
IBLZDDPFMAFWKP-UHFFFAOYSA-N

Cite this record

CBID:181626 http://www.chembase.cn/molecule-181626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-(1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
2-hydroxy-1-(1H-indol-3-yl)ethanone
Synonyms
2-hydroxy-1-(1H-indol-3-yl)ethanone
CAS Number
2400-51-3
MDL Number
MFCD00466496
PubChem SID
164237536
PubChem CID
200631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 200631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.970763  H Acceptors
H Donor LogD (pH = 5.5) 0.81240726 
LogD (pH = 7.4) 0.8124061  Log P 0.81240726 
Molar Refractivity 49.2495 cm3 Polarizability 19.897728 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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