Molecule

ID:44179

General Information
Structure
Molecular Formula
C₁₃H₉NO₃S
Molecular Mass
259.28046
Exact Mass
259.03031415
Charge
0
InChI
InChI=1S/C13H9NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-9H
InChIKey
XWIWOASJHKVEKI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C=O)Sc1ccccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8144817
LogD (pH = 7.4)
3.8144817
Log P
3.8144817
Molar Refractivity
72.6508
Polarizability
26.717613
Polar Surface Area
62.89
Rotatable Bonds
4
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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