Molecule

ID:61390

General Information
Structure
Molecular Formula
C₁₃H₈Cl₂N₂
Molecular Mass
263.12202
Exact Mass
262.00645363
Charge
0
InChI
InChI=1S/C13H8Cl2N2/c14-8-5-6-9(10(15)7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,(H,16,17)
InChIKey
FEFXAMYFMLSALS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.236
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.393709
LogD (pH = 7.4)
4.4909024
Log P
4.4923635
Molar Refractivity
79.6797
Polarizability
28.66099
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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