Molecule

ID:85501

General Information
Structure
Molecular Formula
C₁₃H₉NO₃S
Molecular Mass
259.28046
Exact Mass
259.03031415
Charge
0
InChI
InChI=1S/C13H9NO3S/c15-13(6-1-10-7-8-18-9-10)11-2-4-12(5-3-11)14(16)17/h1-9H
InChIKey
UTAVVQSQSNYIAQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1cscc1
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)/C=C/c1cscc1)[O-]
Calculated Properties
JChem
Acid pKa
15.948001
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6107514
LogD (pH = 7.4)
3.6107514
Log P
3.6107514
Molar Refractivity
71.3075
Polarizability
25.862434
Polar Surface Area
62.89
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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