Molecule

ID:78035

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₆
Molecular Mass
303.26682
Exact Mass
303.07428714
Charge
0
InChI
InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
VTHHRADLOLKTLD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c(cc1OCc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1C(=O)O)OC)OCc1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
1.6955682
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.3646376
LogD (pH = 7.4)
-0.5466318
Log P
2.9799435
Molar Refractivity
77.1737
Polarizability
29.229967
Polar Surface Area
98.9
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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