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158654-76-3 molecular structure
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isoquinolin-7-ylmethanol

ChemBase ID: 291896
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
OCc1cc2c(ccnc2)cc1
Canonical SMILES:
OCc1ccc2c(c1)cncc2
InChI:
InChI=1S/C10H9NO/c12-7-8-1-2-9-3-4-11-6-10(9)5-8/h1-6,12H,7H2
InChIKey:
VLONTUPZTAEOIH-UHFFFAOYSA-N

Cite this record

CBID:291896 http://www.chembase.cn/molecule-291896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinolin-7-ylmethanol
IUPAC Traditional name
isoquinolin-7-ylmethanol
Synonyms
Isoquinolin-7-ylmethanol
CAS Number
158654-76-3
PubChem SID
180677427
PubChem CID
12018710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD236962 Please log in.
Data Source Data ID
PubChem 12018710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.921697  H Acceptors
H Donor LogD (pH = 5.5) 0.8190313 
LogD (pH = 7.4) 0.97516894  Log P 0.97770035 
Molar Refractivity 47.1672 cm3 Polarizability 19.445507 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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