Molecule

ID:40274

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NO₂
Molecular Mass
223.22676
Exact Mass
223.06332853
Charge
0
InChI
InChI=1S/C14H9NO2/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8H,(H,16,17)
InChIKey
KBNUZLPQQMVGPR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(c2ccc(cc2)C#N)cc1)O
Calculated Properties
JChem
Acid pKa
4.0681124
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6899425
LogD (pH = 7.4)
0.015440995
Log P
3.1341503
Molar Refractivity
64.172
Polarizability
25.444452
Polar Surface Area
61.09
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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