Molecule

ID:75137

General Information
Structure
MolImage
Molecular Formula
C₉H₇NOS₂
Molecular Mass
209.28798
Exact Mass
208.99690585
Charge
0
InChI
InChI=1S/C9H7NOS2/c11-8-6-13-9(12)10(8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
DVRWEKGUWZINTQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC(=S)N1c1ccccc1
Isomeric Smiles
S1C(=S)N(c2ccccc2)C(=O)C1
Calculated Properties
JChem
Acid pKa
17.404108
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4937398
LogD (pH = 7.4)
2.4937398
Log P
2.4937398
Molar Refractivity
58.2048
Polarizability
22.86282
Polar Surface Area
20.31
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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