Molecule

ID:90621

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H
InChIKey
PHIANFGZFLCRDV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(C#N)ccc1O
Isomeric Smiles
N#Cc1cc(c(cc1)O)C=O
Calculated Properties
JChem
Acid pKa
6.721115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8631349
LogD (pH = 7.4)
1.1426569
Log P
1.8882791
Molar Refractivity
40.3445
Polarizability
14.672132
Polar Surface Area
61.09
Rotatable Bonds
1
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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