Molecule

ID:11202

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₅S
Molecular Mass
336.36294
Exact Mass
336.07799262
Charge
0
InChI
InChI=1S/C15H16N2O5S/c16-23(21,22)11-5-3-10(4-6-11)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)(H2,16,21,22)
InChIKey
NZJMUKFUQIZYJB-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C2C=CC(C1C(=O)O)C2)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)C2C3C=CC(C2C(=O)O)C3)cc1)N
Calculated Properties
JChem
Acid pKa
3.5758634
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4615844
LogD (pH = 7.4)
-2.8947697
Log P
0.45705566
Molar Refractivity
84.3316
Polarizability
32.29947
Polar Surface Area
126.56
Rotatable Bonds
4
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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