Molecule

ID:52509

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS₂
Molecular Mass
195.30446
Exact Mass
195.01764129
Charge
0
InChI
InChI=1S/C9H9NS2/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5H,6H2,1H3
InChIKey
RFXFJVFAYOHLGM-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)CSC#N
Isomeric Smiles
C(c1ccc(cc1)SC)SC#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1416743
LogD (pH = 7.4)
3.1416743
Log P
3.1416743
Molar Refractivity
57.4189
Polarizability
21.844034
Polar Surface Area
23.79
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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