Molecule

ID:71253

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NO₄S
Molecular Mass
327.35442
Exact Mass
327.0565289
Charge
0
InChI
InChI=1S/C17H13NO4S/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)23(21,22)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
InChIKey
TUAZQHVEGHPVSA-VQHVLOKHSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(n1c2c(cc1)cc(/C=C/C(=O)O)cc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.612236
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2806695
LogD (pH = 7.4)
-0.17450817
Log P
3.1642222
Molar Refractivity
87.1667
Polarizability
35.109806
Polar Surface Area
76.37
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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