Molecule

ID:23865

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂
Molecular Mass
166.60758
Exact Mass
166.02977591
Charge
0
InChI
InChI=1S/C8H7ClN2/c1-5-4-11-8-6(7(5)9)2-3-10-8/h2-4H,1H3,(H,10,11)
InChIKey
LIMOUCQGJZDFKP-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1Cl)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1Cl)cc[nH]2)C
Calculated Properties
JChem
Acid pKa
15.054704
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3333366
LogD (pH = 7.4)
2.3391883
Log P
2.3392634
Molar Refractivity
44.7862
Polarizability
17.612453
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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