Molecule

ID:72084

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₃S
Molecular Mass
315.81562
Exact Mass
315.06959212
Charge
0
InChI
InChI=1S/C14H18ClNO3S/c1-3-19-14(18)11-9-6-4-5-7-10(9)20-13(11)16-12(17)8(2)15/h8H,3-7H2,1-2H3,(H,16,17)
InChIKey
OVWGQECBFPPPKW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
9.983506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.858467
LogD (pH = 7.4)
4.8574057
Log P
4.858481
Molar Refractivity
80.628
Polarizability
30.395763
Polar Surface Area
55.4
Rotatable Bonds
5
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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