Molecule

ID:30441

General Information
Structure
Molecular Formula
C₁₃H₁₆ClNS
Molecular Mass
253.79084
Exact Mass
253.0691982
Charge
0
InChI
InChI=1S/C13H15NS.ClH/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13;/h1-7,10,14H,8-9,11H2;1H
InChIKey
KSKRZSISPUDABW-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CCNCc1cccs1.Cl
Isomeric Smiles
s1c(ccc1)CNCCc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.29437196
LogD (pH = 7.4)
1.4372436
Log P
3.4576104
Molar Refractivity
65.5635
Polarizability
25.568417
Polar Surface Area
12.03
Rotatable Bonds
5
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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