Molecule

ID:65900

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O
Molecular Mass
256.68706
Exact Mass
256.0403406
Charge
0
InChI
InChI=1S/C14H9ClN2O/c15-13-7-6-11-12(16-13)8-10(14(18)17-11)9-4-2-1-3-5-9/h1-8H,(H,17,18)
InChIKey
GNCGKMPJUFFJRQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)cc(c(=O)[nH]2)c1ccccc1
Isomeric Smiles
c1c(nc2c(c1)[nH]c(=O)c(c2)c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
12.317645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.10544
LogD (pH = 7.4)
3.1054356
Log P
3.1054406
Molar Refractivity
72.9934
Polarizability
26.84082
Polar Surface Area
41.99
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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