Molecule

ID:6211

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₂O₃S
Molecular Mass
332.84614
Exact Mass
332.09614122
Charge
0
InChI
InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
InChIKey
RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)CCl)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)N[C@H](C(=O)CCl)CCCCN
Calculated Properties
JChem
Acid pKa
10.525673
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9197374
LogD (pH = 7.4)
-0.3531182
Log P
1.684215
Molar Refractivity
84.3488
Polarizability
33.71932
Polar Surface Area
89.26
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.82
LOG S
-3.78
Solubility (Water)
5.50e-02 g/l
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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