Molecule

ID:102764

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₆
Molecular Mass
385.37066
Exact Mass
385.12738534
Charge
0
InChI
InChI=1S/C19H19N3O6/c23-17(10-11-18(24)25)21-16(12-13-4-2-1-3-5-13)19(26)20-14-6-8-15(9-7-14)22(27)28/h1-9,16H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKey
KNBLWBFJHZHYFG-INIZCTEOSA-N
Canonic Smiles
O=C(N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCC(=O)O
Isomeric Smiles
OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.9163108
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.50563174
LogD (pH = 7.4)
-1.1094905
Log P
2.0956104
Molar Refractivity
101.0554
Polarizability
37.686
Polar Surface Area
141.32
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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