Molecule

ID:14542

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₃S
Molecular Mass
316.80368
Exact Mass
316.06484109
Charge
0
InChI
InChI=1S/C13H17ClN2O3S/c14-10-13(17)15-11-4-6-12(7-5-11)20(18,19)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
InChIKey
QHAJTECGVSGDCU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
12.710684
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.652049
LogD (pH = 7.4)
1.652047
Log P
1.6520491
Molar Refractivity
79.7675
Polarizability
30.86286
Polar Surface Area
66.48
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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