Molecule

ID:84646

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₄S
Molecular Mass
341.381
Exact Mass
341.07217897
Charge
0
InChI
InChI=1S/C18H15NO4S/c1-13-6-9-15(10-7-13)24(22,23)19-12-14(8-11-18(20)21)16-4-2-3-5-17(16)19/h2-12H,1H3,(H,20,21)
InChIKey
XOIGITWGUHKORS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(n1cc(c2c1cccc2)/C=C/C(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.8047569
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9800423
LogD (pH = 7.4)
0.41745207
Log P
3.6776438
Molar Refractivity
92.2079
Polarizability
36.87703
Polar Surface Area
76.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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