Molecule

ID:71096

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈ClN₃O
Molecular Mass
281.69652
Exact Mass
281.03558957
Charge
0
InChI
InChI=1S/C15H8ClN3O/c16-10-3-6-13-12(7-10)14(15(20)19-13)18-11-4-1-9(8-17)2-5-11/h1-7H,(H,18,19,20)
InChIKey
PFUQSOKNHMDFBW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
C(#N)c1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
10.0386915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.573431
LogD (pH = 7.4)
3.572496
Log P
3.573443
Molar Refractivity
79.747
Polarizability
28.464672
Polar Surface Area
65.25
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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