Molecule
ID:26866
General Information
Molecular Formula
C₁₃H₁₆ClNO₃S
Molecular Mass
301.78904
Exact Mass
301.05394206
Charge
0
InChI
InChI=1S/C13H16ClNO3S/c1-7-3-4-8-9(5-7)19-12(15-10(16)6-14)11(8)13(17)18-2/h7H,3-6H2,1-2H3,(H,15,16)
InChIKey
KVUGJPXQNROMGZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(NC(=O)CCl)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)C)C(=O)OC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.030153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2199154
LogD (pH = 7.4)
4.2189617
Log P
4.219928
Molar Refractivity
75.9341
Polarizability
28.571037
Polar Surface Area
55.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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