Molecule

ID:59550

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄S
Molecular Mass
291.32232
Exact Mass
291.0565289
Charge
0
InChI
InChI=1S/C14H13NO4S/c16-14(17)12-8-6-11(7-9-12)10-15-20(18,19)13-4-2-1-3-5-13/h1-9,15H,10H2,(H,16,17)
InChIKey
CHOGMPPUSGFJEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.43
H Donor
2
Polar Surface Area
83.47
Rotatable Bonds
4
JChem
Log P
2.19
LogD (pH = 7.4)
-0.94
LogD (pH = 5.5)
0.74
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Polar Surface Area
83.47
Molar Refractivity
74
Polarizability
29.25
Acid pKa
4.07
Lipinski's Rule of Five
true
LOG S
-3.22
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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