Molecule

ID:14519

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄S
Molecular Mass
291.32232
Exact Mass
291.0565289
Charge
0
InChI
InChI=1S/C14H13NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKey
FEPILVGKCQHGLG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
c1(S(=O)(=O)Nc2cc(ccc2)C(=O)O)ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.965875
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0886207
LogD (pH = 7.4)
-0.62289315
Log P
2.6319153
Molar Refractivity
75.1876
Polarizability
29.307755
Polar Surface Area
83.47
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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