Molecule

ID:104721

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃ClN₂O₄S
Molecular Mass
350.86142
Exact Mass
350.10670591
Charge
0
InChI
InChI=1S/C14H22N2O4S.ClH/c1-11-6-8-12(9-7-11)21(18,19)16-13(14(17)20-2)5-3-4-10-15;/h6-9,13,16H,3-5,10,15H2,1-2H3;1H/t13-;/m0./s1
InChIKey
NAFMQDMELNDXBJ-ZOWNYOTGSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)OC)NS(=O)(=O)c1ccc(cc1)C.Cl
Isomeric Smiles
Cl.COC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
10.5915365
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6460396
LogD (pH = 7.4)
-1.2028974
Log P
0.8628918
Molar Refractivity
80.8136
Polarizability
32.578083
Polar Surface Area
98.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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