Molecule

ID:63803

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₆S
Molecular Mass
347.34252
Exact Mass
347.04635814
Charge
0
InChI
InChI=1S/C16H13NO6S/c1-17(2)24(22,23)11-7-10-12(16(21)15(11)20)14(19)9-6-4-3-5-8(9)13(10)18/h3-7,20-21H,1-2H3
InChIKey
ZAHHLIYHBRMFPQ-UHFFFAOYSA-N
Canonic Smiles
O=C1c2cc(c(c(c2C(=O)c2c1cccc2)O)O)S(=O)(=O)N(C)C
Isomeric Smiles
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)N(C)C)c1O
Calculated Properties
JChem
Acid pKa
5.436937
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.686735
LogD (pH = 7.4)
0.3501371
Log P
2.0149584
Molar Refractivity
87.0641
Polarizability
33.563
Polar Surface Area
111.98
Rotatable Bonds
1
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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