Molecule

ID:59154

General Information
Structure
MolImage
Molecular Formula
C₈H₇NOS₂
Molecular Mass
197.27728
Exact Mass
196.99690585
Charge
0
InChI
InChI=1S/C8H7NOS2/c1-10-5-2-3-7-6(4-5)9-8(11)12-7/h2-4H,1H3,(H,9,11)
InChIKey
JDPITNFDYXOKRM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)S
Isomeric Smiles
s1c(nc2c1ccc(c2)OC)S
Calculated Properties
JChem
Acid pKa
7.2891846
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.726454
LogD (pH = 7.4)
2.3938081
Log P
2.7332578
Molar Refractivity
51.075
Polarizability
21.204622
Polar Surface Area
22.12
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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