Molecule

ID:70182

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO
Molecular Mass
195.21666
Exact Mass
195.06841391
Charge
0
InChI
InChI=1S/C13H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
InChIKey
ZRMIETZFPZGBEB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1ccc(cc1)O
Isomeric Smiles
c1(ccc(cc1)C#N)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.317338
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1729362
LogD (pH = 7.4)
3.1678112
Log P
3.173002
Molar Refractivity
58.8967
Polarizability
23.780598
Polar Surface Area
44.02
Rotatable Bonds
1
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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