Molecule

ID:106497

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₄O₄
Molecular Mass
394.42378
Exact Mass
394.1641052
Charge
0
InChI
InChI=1S/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKey
QMPATRQNERZOMF-YJBOKZPZSA-N
Canonic Smiles
[N-]=[N+]=CC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
Isomeric Smiles
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
8.971524
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6146286
LogD (pH = 7.4)
1.6120309
Log P
1.6146625
Molar Refractivity
105.2011
Polarizability
40.984028
Polar Surface Area
101.57
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation