Molecule

ID:40531

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₆S
Molecular Mass
321.30524
Exact Mass
321.03070808
Charge
0
InChI
InChI=1S/C14H11NO6S/c1-21-14(16)10-7-8-13(12(9-10)15(17)18)22(19,20)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
WALLFXPBUDIJFV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1c(cc(C(=O)OC)cc1)[N+](=O)[O-])c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.8715415
LogD (pH = 7.4)
2.8715415
Log P
2.8715415
Molar Refractivity
78.9402
Polarizability
30.75878
Polar Surface Area
106.26
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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