Molecule

ID:51323

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₆
Molecular Mass
303.26682
Exact Mass
303.07428714
Charge
0
InChI
InChI=1S/C15H13NO6/c1-21-11-7-12(15(17)18)14(13(8-11)16(19)20)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
RBJBSBKZKPBLTP-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(c(c1)C(=O)O)OCc1ccccc1
Isomeric Smiles
c1([N+](=O)[O-])c(c(C(=O)O)cc(c1)OC)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.0710433
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.58252984
LogD (pH = 7.4)
-0.4855826
Log P
2.9799435
Molar Refractivity
78.1779
Polarizability
29.229761
Polar Surface Area
101.58
Rotatable Bonds
6
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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