Molecule
ID:87965
General Information
Molecular Formula
C₉H₆Cl₂N₂
Molecular Mass
213.06334
Exact Mass
211.99080356
Charge
0
InChI
InChI=1S/C9H6Cl2N2/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H,(H,12,13)
InChIKey
QQXLTXZREKUSII-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)c1n[nH]cc1
Isomeric Smiles
n1c(c2ccc(c(c2)Cl)Cl)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.797905
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5184312
LogD (pH = 7.4)
3.5185928
Log P
3.5185947
Molar Refractivity
54.1192
Polarizability
21.843105
Polar Surface Area
28.68
Rotatable Bonds
1
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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