Molecule

ID:85540

General Information
Structure
Molecular Formula
C₁₃H₁₅NS
Molecular Mass
217.3299
Exact Mass
217.09252049
Charge
0
InChI
InChI=1S/C13H15NS/c1-2-6-13-12(5-1)11(10-15-13)9-14-7-3-4-8-14/h1-2,5-6,10H,3-4,7-9H2
InChIKey
UTQCRPLAIJSSAP-UHFFFAOYSA-N
Canonic Smiles
C1CCN(C1)Cc1csc2c1cccc2
Isomeric Smiles
s1cc(c2c1cccc2)CN1CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.20220062
LogD (pH = 7.4)
1.0386435
Log P
3.1964648
Molar Refractivity
65.4818
Polarizability
26.556177
Polar Surface Area
3.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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