Molecule

ID:85461

General Information
Structure
Molecular Formula
C₆H₇NS₃
Molecular Mass
189.32148
Exact Mass
188.97406223
Charge
0
InChI
InChI=1S/C6H7NS3/c8-6(9)7-4-5-2-1-3-10-5/h1-3H,4H2,(H2,7,8,9)
InChIKey
LBJBKHJGVXDIQZ-UHFFFAOYSA-N
Canonic Smiles
SC(=S)NCc1cccs1
Isomeric Smiles
s1c(ccc1)CNC(=S)S
Calculated Properties
JChem
Acid pKa
2.0275998
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.5664247
LogD (pH = 7.4)
1.5645654
Log P
2.7075233
Molar Refractivity
52.1243
Polarizability
20.315542
Polar Surface Area
12.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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