Molecule

ID:37500

General Information
Structure
Molecular Formula
C₃H₇ClN₂O₂S
Molecular Mass
170.61788
Exact Mass
169.99167615
Charge
0
InChI
InChI=1S/C3H6N2O2S.ClH/c4-3(5)8-1-2(6)7;/h1H2,(H3,4,5)(H,6,7);1H
InChIKey
DZLYRGFLNXMMIT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC(=N)N.Cl
Isomeric Smiles
NC(=N)SCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7850306
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.0716903
LogD (pH = 7.4)
-2.0651677
Log P
-2.0651388
Molar Refractivity
41.2115
Polarizability
11.846718
Polar Surface Area
87.17
Rotatable Bonds
3
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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