Molecule

ID:86153

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKey
PKRWWZCDLJSJIF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)OCO2
Isomeric Smiles
O1c2ccc(cc2OC1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4525754
LogD (pH = 7.4)
1.4525754
Log P
1.4525754
Molar Refractivity
37.5465
Polarizability
14.6373
Polar Surface Area
42.25
Rotatable Bonds
0
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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