Molecule

ID:58788

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₂O₈
Molecular Mass
400.33894
Exact Mass
400.09066548
Charge
0
InChI
InChI=1S/C19H16N2O8/c1-28-18(24)12-7-13(19(25)29-2)9-14(8-12)20-17(23)10-16(22)11-3-5-15(6-4-11)21(26)27/h3-9H,10H2,1-2H3,(H,20,23)
InChIKey
YHEJTPZMBSLNGW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(NC(=O)CC(=O)c2ccc(cc2)[N+](=O)[O-])cc(c1)C(=O)OC
Isomeric Smiles
C(=O)(CC(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.421623
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.8043566
LogD (pH = 7.4)
2.8039489
Log P
2.8043618
Molar Refractivity
102.4575
Polarizability
37.569077
Polar Surface Area
144.59
Rotatable Bonds
9
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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