Molecule

ID:34796

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄S
Molecular Mass
251.25846
Exact Mass
251.02522877
Charge
0
InChI
InChI=1S/C11H9NO4S/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKey
DFGBQJHVCMFVID-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(sc2c(c1)cc(cc2)[N+](=O)[O-])C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.281979
LogD (pH = 7.4)
3.281979
Log P
3.281979
Molar Refractivity
63.2808
Polarizability
24.684978
Polar Surface Area
72.12
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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