Molecule
ID:69316
General Information
Molecular Formula
C₉H₅ClN₂
Molecular Mass
176.6024
Exact Mass
176.01412585
Charge
0
InChI
InChI=1S/C9H5ClN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
InChIKey
KQMMMHWMPSFPSP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c[nH]c2c1cc(Cl)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Cl)C#N
Calculated Properties
JChem
Acid pKa
13.846713
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5321486
LogD (pH = 7.4)
2.5321486
Log P
2.5321486
Molar Refractivity
47.6709
Polarizability
19.232843
Polar Surface Area
39.58
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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