Molecule

ID:104658

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₅S
Molecular Mass
335.33512
Exact Mass
335.05759153
Charge
0
InChI
InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)
InChIKey
GWBPFRGXNGPPMF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.6228285
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.635718
LogD (pH = 7.4)
1.4635335
Log P
1.6386057
Molar Refractivity
85.0779
Polarizability
32.031273
Polar Surface Area
121.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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