Molecule

ID:134378

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉N₃O₅
Molecular Mass
405.40336
Exact Mass
405.13247072
Charge
0
InChI
InChI=1S/C22H19N3O5/c26-19-12-6-15(7-13-19)14-20(24-21(27)16-4-2-1-3-5-16)22(28)23-17-8-10-18(11-9-17)25(29)30/h1-13,20,26H,14H2,(H,23,28)(H,24,27)
InChIKey
CJERUMAUMMIPRF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.503646
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.821314
LogD (pH = 7.4)
3.8179693
Log P
3.8213568
Molar Refractivity
112.8135
Polarizability
41.556583
Polar Surface Area
124.25
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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