Molecule

ID:80802

General Information
Structure
Molecular Formula
C₆H₄ClN₃
Molecular Mass
153.56906
Exact Mass
153.00937482
Charge
0
InChI
InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey
PZBQVZFITSVHAW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nn[nH]2
Isomeric Smiles
n1nc2c(ccc(c2)Cl)[nH]1
Calculated Properties
JChem
Acid pKa
8.525249
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.904924
LogD (pH = 7.4)
1.874735
Log P
1.9053268
Molar Refractivity
38.8629
Polarizability
15.636121
Polar Surface Area
41.57
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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