Molecule

ID:52491

General Information
Structure
MolImage
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-11-7-10/h2-5H,6H2,1H3
InChIKey
NSGWUGKMTAEVPQ-UHFFFAOYSA-N
Canonic Smiles
N#CSCc1cccc(c1)C
Isomeric Smiles
C(c1cc(ccc1)C)SC#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0268786
LogD (pH = 7.4)
3.0268786
Log P
3.0268786
Molar Refractivity
49.7012
Polarizability
18.730703
Polar Surface Area
23.79
Rotatable Bonds
2
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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