Molecule

ID:79385

General Information
Structure
Molecular Formula
C₁₆H₁₃NO₅
Molecular Mass
299.27812
Exact Mass
299.07937252
Charge
0
InChI
InChI=1S/C16H13NO5/c18-16(19)10-5-12-3-8-15(9-4-12)22-11-13-1-6-14(7-2-13)17(20)21/h1-10H,11H2,(H,18,19)
InChIKey
ZUDRZKWAUVPDHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)COc1ccc(cc1)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
4.1154747
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2438893
LogD (pH = 7.4)
0.5537245
Log P
3.6428723
Molar Refractivity
81.4604
Polarizability
30.185581
Polar Surface Area
92.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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