Molecule

ID:85177

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄S
Molecular Mass
317.3596
Exact Mass
317.07217897
Charge
0
InChI
InChI=1S/C16H15NO4S/c1-12-5-8-15(9-6-12)22(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)
InChIKey
LCJDCYZTRRIDBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)Nc1cccc(c1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.5364492
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1793478
LogD (pH = 7.4)
-0.3132661
Log P
3.137173
Molar Refractivity
84.9333
Polarizability
32.829487
Polar Surface Area
83.47
Rotatable Bonds
4
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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