Molecule

ID:35398

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃
Molecular Mass
193.63292
Exact Mass
193.04067495
Charge
0
InChI
InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)
InChIKey
CTDDRNREDMYWMI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cn[nH]c1N
Isomeric Smiles
c1(c([nH]nc1)N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.057674
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7867815
LogD (pH = 7.4)
1.789036
Log P
1.7890649
Molar Refractivity
53.6401
Polarizability
21.07756
Polar Surface Area
54.7
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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