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854778-61-3 molecular structure
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(1-methyl-1H-indol-7-yl)methanol

ChemBase ID: 101485
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
n1(c2c(CO)cccc2cc1)C
Canonical SMILES:
OCc1cccc2c1n(C)cc2
InChI:
InChI=1S/C10H11NO/c1-11-6-5-8-3-2-4-9(7-12)10(8)11/h2-6,12H,7H2,1H3
InChIKey:
XWTPJITYDAXWKC-UHFFFAOYSA-N

Cite this record

CBID:101485 http://www.chembase.cn/molecule-101485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1H-indol-7-yl)methanol
IUPAC Traditional name
(1-methylindol-7-yl)methanol
Synonyms
(1-methyl-1H-indol-7-yl)methanol
CAS Number
854778-61-3
MDL Number
MFCD09879959
PubChem SID
162086846
PubChem CID
24229741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 24229741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.087866  H Acceptors
H Donor LogD (pH = 5.5) 1.5283341 
LogD (pH = 7.4) 1.5283341  Log P 1.5283341 
Molar Refractivity 48.8571 cm3 Polarizability 19.796717 Å3
Polar Surface Area 25.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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