Molecule

ID:41145

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₇
Molecular Mass
331.27692
Exact Mass
331.06920176
Charge
0
InChI
InChI=1S/C16H13NO7/c1-22-15-8-11(16(19)23-2)4-6-14(15)24-13-5-3-10(9-18)7-12(13)17(20)21/h3-9H,1-2H3
InChIKey
PVGHJIMJEWHLPL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)OC)Oc1ccc(cc1[N+](=O)[O-])C=O
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])Oc1ccc(cc1OC)C(=O)OC)C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.9718251
LogD (pH = 7.4)
2.9718251
Log P
2.9718251
Molar Refractivity
84.696
Polarizability
31.46625
Polar Surface Area
107.65
Rotatable Bonds
7
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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