Molecule

ID:23924

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃
Molecular Mass
193.63292
Exact Mass
193.04067495
Charge
0
InChI
InChI=1S/C9H8ClN3/c1-11-9-7-5-3-2-4-6(7)8(10)12-13-9/h2-5H,1H3,(H,11,13)
InChIKey
IVEYGGNOVQXDER-UHFFFAOYSA-N
Canonic Smiles
CNc1nnc(c2c1cccc2)Cl
Isomeric Smiles
n1nc(c2c(c1NC)cccc2)Cl
Calculated Properties
JChem
Acid pKa
19.654171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6554135
LogD (pH = 7.4)
1.656721
Log P
1.6567377
Molar Refractivity
56.588
Polarizability
20.969522
Polar Surface Area
37.81
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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