Molecule

ID:41550

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄S
Molecular Mass
277.29574
Exact Mass
277.04087884
Charge
0
InChI
InChI=1S/C13H11NO4S/c1-2-18-13(15)12-7-6-11(19-12)9-4-3-5-10(8-9)14(16)17/h3-8H,2H2,1H3
InChIKey
MDEHKNURHIOVCI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(s1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
s1c(ccc1c1cc(ccc1)[N+](=O)[O-])C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8303277
LogD (pH = 7.4)
3.8303277
Log P
3.8303277
Molar Refractivity
71.9668
Polarizability
28.09555
Polar Surface Area
72.12
Rotatable Bonds
5
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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