Molecule

ID:9787

General Information
Structure
Molecular Formula
C₈H₁₁NS
Molecular Mass
153.24464
Exact Mass
153.06122036
Charge
0
InChI
InChI=1S/C8H11NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
InChIKey
SBMPBXFNKYJNIC-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)SC
Isomeric Smiles
c1c(ccc(c1)CN)SC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.2586074
LogD (pH = 7.4)
-0.30330032
Log P
1.7272314
Molar Refractivity
47.2903
Polarizability
18.61248
Polar Surface Area
26.02
Rotatable Bonds
2
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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