Molecule

ID:41353

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₅S
Molecular Mass
305.30584
Exact Mass
305.03579346
Charge
0
InChI
InChI=1S/C14H11NO5S/c16-9-11-6-7-14(15(17)18)12(8-11)10-21(19,20)13-4-2-1-3-5-13/h1-9H,10H2
InChIKey
FHSWSWNLKDKHHK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)CS(=O)(=O)c1ccccc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(Cc1c(ccc(c1)C=O)[N+](=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
10.894149
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.3427014
LogD (pH = 7.4)
2.3425643
Log P
2.3427033
Molar Refractivity
78.4999
Polarizability
29.711733
Polar Surface Area
97.03
Rotatable Bonds
5
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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