Molecule

ID:76648

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂N₂O₆
Molecular Mass
340.28698
Exact Mass
340.06953611
Charge
0
InChI
InChI=1S/C17H12N2O6/c20-15(21)9-14(10-4-3-5-11(8-10)19(24)25)18-16(22)12-6-1-2-7-13(12)17(18)23/h1-8,14H,9H2,(H,20,21)
InChIKey
DTKRLTRFQBPDBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(N1C(=O)c2c(C1=O)cccc2)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
N1(C(=O)c2ccccc2C1=O)C(c1cc(ccc1)[N+](=O)[O-])CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1920717
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.07158253
LogD (pH = 7.4)
-1.0905075
Log P
2.3563194
Molar Refractivity
86.603
Polarizability
31.76069
Polar Surface Area
120.5
Rotatable Bonds
5
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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