Molecule

ID:42408

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7H,6H2
InChIKey
RHOUEVUVWQOUMH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC#N
Isomeric Smiles
c1(ccc(cc1)OCC#N)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0640091
LogD (pH = 7.4)
1.0640091
Log P
1.0640091
Molar Refractivity
44.1691
Polarizability
16.431986
Polar Surface Area
50.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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