Molecule

ID:41535

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₆
Molecular Mass
315.27752
Exact Mass
315.07428714
Charge
0
InChI
InChI=1S/C16H13NO6/c1-22-16(19)13-3-2-4-15(17(20)21)14(13)10-23-12-7-5-11(9-18)6-8-12/h2-9H,10H2,1H3
InChIKey
WERIKBPHHNHSCC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCc1c(cccc1[N+](=O)[O-])C(=O)OC
Isomeric Smiles
c1ccc(c(c1C(=O)OC)COc1ccc(cc1)C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.196011
LogD (pH = 7.4)
3.196011
Log P
3.196011
Molar Refractivity
83.0678
Polarizability
30.68064
Polar Surface Area
98.42
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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