Molecule

ID:124118

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₂S
Molecular Mass
283.77376
Exact Mass
283.04337737
Charge
0
InChI
InChI=1S/C13H13NO2S.ClH/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12;/h1-7,14H,8-9H2,(H,15,16);1H
InChIKey
SKKQANCRTJHLNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CNCc1cccs1.Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)CNCc1sccc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.8167262
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3504594
LogD (pH = 7.4)
0.33798796
Log P
0.35493985
Molar Refractivity
68.0647
Polarizability
26.102915
Polar Surface Area
49.33
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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