Molecule

ID:17541

General Information
Structure
Molecular Formula
C₁₅H₁₂N₂O₅
Molecular Mass
300.26618
Exact Mass
300.07462149
Charge
0
InChI
InChI=1S/C15H12N2O5/c18-9-11-4-6-14(7-5-11)22-10-15(19)16-12-2-1-3-13(8-12)17(20)21/h1-9H,10H2,(H,16,19)
InChIKey
BUTMCURSIAXIDP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC(=O)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(ccc1)[N+](=O)[O-])NC(=O)COc1ccc(cc1)C=O
Calculated Properties
JChem
Acid pKa
12.285641
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3803463
LogD (pH = 7.4)
2.3803408
Log P
2.3803463
Molar Refractivity
80.7918
Polarizability
29.295225
Polar Surface Area
101.22
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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