Molecule

ID:61454

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇NO₂
Molecular Mass
197.18948
Exact Mass
197.04767847
Charge
0
InChI
InChI=1S/C12H7NO2/c13-6-8-1-2-9-4-11-12(15-7-14-11)5-10(9)3-8/h1-5H,7H2
InChIKey
IKDFUPGVIMSEPZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)cc1c(c2)OCO1
Isomeric Smiles
c12c(cc3c(c1)cc(C#N)cc3)OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4420521
LogD (pH = 7.4)
2.4420521
Log P
2.4420521
Molar Refractivity
53.9967
Polarizability
22.1323
Polar Surface Area
42.25
Rotatable Bonds
0
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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