Molecule
ID:65959
General Information
Molecular Formula
C₉H₅ClN₂
Molecular Mass
176.6024
Exact Mass
176.01412585
Charge
0
InChI
InChI=1S/C9H5ClN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
InChIKey
ZJPXWLZSUROYHX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1[nH]c2c(c1Cl)cccc2
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)Cl)C#N
Calculated Properties
JChem
Acid pKa
11.503111
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4521494
LogD (pH = 7.4)
2.4521198
Log P
2.4521499
Molar Refractivity
47.5484
Polarizability
19.273428
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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