Molecule

ID:77293

General Information
Structure
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Molecular Formula
C₉H₉NS₂
Molecular Mass
195.30446
Exact Mass
195.01764129
Charge
0
InChI
InChI=1S/C9H9NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1
InChIKey
IEXSISKCCADMLK-MRVPVSSYSA-N
Canonic Smiles
S=C1SC[C@@H](N1)c1ccccc1
Isomeric Smiles
N1[C@@H](c2ccccc2)CSC1=S
Calculated Properties
JChem
Acid pKa
7.3330674
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.8046024
LogD (pH = 7.4)
2.5286694
Log P
2.8102078
Molar Refractivity
57.7898
Polarizability
22.816227
Polar Surface Area
12.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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