Molecule

ID:67869

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃
Molecular Mass
167.59564
Exact Mass
167.02502489
Charge
0
InChI
InChI=1S/C7H6ClN3/c1-4-10-6(8)5-2-3-9-7(5)11-4/h2-3H,1H3,(H,9,10,11)
InChIKey
HCFJHJBEGJJOMO-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)c2c(n1)[nH]cc2
Isomeric Smiles
c1(nc2c(c(n1)Cl)cc[nH]2)C
Calculated Properties
JChem
Acid pKa
13.283536
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8853012
LogD (pH = 7.4)
1.8854079
Log P
1.8854098
Molar Refractivity
44.2519
Polarizability
16.801085
Polar Surface Area
41.57
Rotatable Bonds
0
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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