Molecule

ID:75992

General Information
Structure
Molecular Formula
C₉H₉NS
Molecular Mass
163.23946
Exact Mass
163.04557029
Charge
0
InChI
InChI=1S/C9H9NS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H,6,10H2
InChIKey
PRBCWMLRLHKHKE-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc2c1scc2
Isomeric Smiles
s1c2c(cccc2CN)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0179504
LogD (pH = 7.4)
-0.121795945
Log P
1.975039
Molar Refractivity
47.8715
Polarizability
19.912485
Polar Surface Area
26.02
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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