Molecule

ID:73996

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂
Molecular Mass
213.06334
Exact Mass
211.99080356
Charge
0
InChI
InChI=1S/C9H6Cl2N2/c10-6-1-2-7(8(11)5-6)9-3-4-12-13-9/h1-5H,(H,12,13)
InChIKey
UJCGSLGYVLLGJK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1n[nH]cc1
Isomeric Smiles
n1c(c2c(cc(cc2)Cl)Cl)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.639443
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.518496
LogD (pH = 7.4)
3.5185935
Log P
3.5185947
Molar Refractivity
54.1192
Polarizability
21.829065
Polar Surface Area
28.68
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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