Molecule

ID:43576

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₅
Molecular Mass
195.60904
Exact Mass
195.0311729
Charge
0
InChI
InChI=1S/C7H6ClN5/c8-4-1-2-5(10-3-4)6-11-7(9)13-12-6/h1-3H,(H3,9,11,12,13)
InChIKey
DACLQJIAJKLAIQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)c1[nH]nc(n1)N
Isomeric Smiles
n1c([nH]nc1N)c1ncc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.704754
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2377473
LogD (pH = 7.4)
1.2377418
Log P
1.237763
Molar Refractivity
60.9434
Polarizability
18.695099
Polar Surface Area
80.48
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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