Molecule

ID:63744

General Information
Structure
MolImage
Molecular Formula
C₄H₆ClN₃O₂S
Molecular Mass
195.62734
Exact Mass
194.98692513
Charge
0
InChI
InChI=1S/C4H5N3O2S.ClH/c5-4-7-6-2(1-10-4)3(8)9;/h1H2,(H2,5,7)(H,8,9);1H
InChIKey
KEGHTJPIWPZANP-UHFFFAOYSA-N
Canonic Smiles
NC1=NN=C(CS1)C(=O)O.Cl
Isomeric Smiles
C1(=NN=C(SC1)N)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
2.9129937
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.24456
LogD (pH = 7.4)
-3.4965405
Log P
-0.83789134
Molar Refractivity
36.5997
Polarizability
13.730229
Polar Surface Area
88.04
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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