Molecule

ID:55658

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNS
Molecular Mass
241.78014
Exact Mass
241.0691982
Charge
0
InChI
InChI=1S/C12H15NS.ClH/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11;/h3-7,9,13H,8H2,1-2H3;1H
InChIKey
QJSJLRSHFQNOJU-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1cc2c(s1)cccc2)C.Cl
Isomeric Smiles
s1c(cc2c1cccc2)CNC(C)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.12587893
LogD (pH = 7.4)
1.1339505
Log P
3.3134418
Molar Refractivity
61.5976
Polarizability
25.45621
Polar Surface Area
12.03
Rotatable Bonds
3
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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