Molecule

ID:7248

General Information
Structure
Molecular Formula
C₅H₅ClN₂OS
Molecular Mass
176.624
Exact Mass
175.98111147
Charge
0
InChI
InChI=1S/C5H5ClN2OS/c6-4-2-1-3(10-4)5(9)8-7/h1-2H,7H2,(H,8,9)
InChIKey
WVOBELBQWDRLMM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(s1)Cl
Isomeric Smiles
c1(sc(cc1)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.060953
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2097417
LogD (pH = 7.4)
1.2103242
Log P
1.2103324
Molar Refractivity
40.4751
Polarizability
15.333644
Polar Surface Area
55.12
Rotatable Bonds
1
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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