Molecule

ID:17778

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂N₂
Molecular Mass
201.05264
Exact Mass
199.99080356
Charge
0
InChI
InChI=1S/C8H6Cl2N2/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2,(H,11,12)
InChIKey
CJNALUZDTPETCS-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
c12c(nc([nH]1)CCl)cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
11.366941
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.444101
LogD (pH = 7.4)
2.5228052
Log P
2.5239573
Molar Refractivity
48.9672
Polarizability
20.173344
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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