Molecule

ID:113648

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₄S
Molecular Mass
303.33302
Exact Mass
303.0565289
Charge
0
InChI
InChI=1S/C15H13NO4S/c17-15(18)12-5-7-13(8-6-12)21(19,20)16-10-9-11-3-1-2-4-14(11)16/h1-8H,9-10H2,(H,17,18)
InChIKey
KEIMROLKEASOFU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
Isomeric Smiles
S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5238204
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4132961
LogD (pH = 7.4)
-0.9860754
Log P
2.3820586
Molar Refractivity
78.3527
Polarizability
30.495338
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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