Molecule

ID:77590

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(6(9)3-4)7-10-12-13-11-7/h1-3H,9H2,(H,10,11,12,13)
InChIKey
KKTZHFZXGZLTLZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)c1nnn[nH]1
Isomeric Smiles
n1nnc([nH]1)c1ccc(cc1N)Cl
Calculated Properties
JChem
Acid pKa
4.2456627
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.091057494
LogD (pH = 7.4)
-0.5708563
Log P
1.0289246
Molar Refractivity
62.9254
Polarizability
18.715134
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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