Molecule

ID:91624

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO
Molecular Mass
169.17938
Exact Mass
169.05276385
Charge
0
InChI
InChI=1S/C11H7NO/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H
InChIKey
ZCUXWFVAKYORDX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1ccco1
Isomeric Smiles
o1cccc1c1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.536814
LogD (pH = 7.4)
2.536814
Log P
2.536814
Molar Refractivity
49.3067
Polarizability
20.013975
Polar Surface Area
36.93
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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