Molecule

ID:29008

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NS
Molecular Mass
217.3299
Exact Mass
217.09252049
Charge
0
InChI
InChI=1S/C13H15NS/c1-11(12-6-3-2-4-7-12)14-10-13-8-5-9-15-13/h2-9,11,14H,10H2,1H3
InChIKey
PRHITJFVXXYYRE-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)NCc1cccs1
Isomeric Smiles
s1c(ccc1)CNC(c1ccccc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.631264
LogD (pH = 7.4)
2.204599
Log P
3.585524
Molar Refractivity
65.2273
Polarizability
25.644827
Polar Surface Area
12.03
Rotatable Bonds
4
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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