Molecule

ID:91109

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₅S
Molecular Mass
320.32048
Exact Mass
320.04669249
Charge
0
InChI
InChI=1S/C14H12N2O5S/c1-10(17)15-11-7-8-14(13(9-11)16(18)19)22(20,21)12-5-3-2-4-6-12/h2-9H,1H3,(H,15,17)
InChIKey
FLQGKABCVVWKKH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)c1ccc(cc1[N+](=O)[O-])NC(=O)C
Calculated Properties
JChem
Acid pKa
13.102411
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.105775
LogD (pH = 7.4)
2.1057742
Log P
2.105775
Molar Refractivity
81.7779
Polarizability
31.19532
Polar Surface Area
109.06
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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