Molecule

ID:108793

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,1H3
InChIKey
HSNBGFVFXQYLMI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)OC(=O)C
Isomeric Smiles
CC(=O)Oc1cccc(c1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.436603
LogD (pH = 7.4)
1.436603
Log P
1.436603
Molar Refractivity
42.912
Polarizability
16.590422
Polar Surface Area
50.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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