Molecule

ID:34736

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₄
Molecular Mass
154.55712
Exact Mass
154.0046238
Charge
0
InChI
InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey
ZKBQDFAWXLTYKS-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1nc[nH]2
Isomeric Smiles
c12c([nH]cn1)ncnc2Cl
Calculated Properties
JChem
Acid pKa
8.531039
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.48442256
LogD (pH = 7.4)
0.4574882
Log P
0.48522004
Molar Refractivity
39.0717
Polarizability
14.213427
Polar Surface Area
54.46
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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