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70437-05-7 molecular structure
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3-(quinolin-3-yl)prop-2-yn-1-ol

ChemBase ID: 189612
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
n1c2c(cc(C#CCO)c1)cccc2
Canonical SMILES:
OCC#Cc1cnc2c(c1)cccc2
InChI:
InChI=1S/C12H9NO/c14-7-3-4-10-8-11-5-1-2-6-12(11)13-9-10/h1-2,5-6,8-9,14H,7H2
InChIKey:
BATAIOGYFWEXQV-UHFFFAOYSA-N

Cite this record

CBID:189612 http://www.chembase.cn/molecule-189612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(quinolin-3-yl)prop-2-yn-1-ol
IUPAC Traditional name
3-(quinolin-3-yl)prop-2-yn-1-ol
Synonyms
3-quinolin-3-ylprop-2-yn-1-ol
CAS Number
70437-05-7
MDL Number
MFCD02737713
PubChem SID
164245522
PubChem CID
650142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 650142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.085544  H Acceptors
H Donor LogD (pH = 5.5) 1.8340942 
LogD (pH = 7.4) 1.8373529  Log P 1.8373947 
Molar Refractivity 52.4271 cm3 Polarizability 22.031197 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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