Molecule

ID:26878

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₃S
Molecular Mass
301.78904
Exact Mass
301.05394206
Charge
0
InChI
InChI=1S/C13H16ClNO3S/c1-18-13(17)11-8-5-3-2-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
InChIKey
QHLZGKBAMUAJHD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCCC2)C(=O)OC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.032585
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3774652
LogD (pH = 7.4)
4.376517
Log P
4.377477
Molar Refractivity
75.9865
Polarizability
28.571045
Polar Surface Area
55.4
Rotatable Bonds
4
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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