Molecule

ID:106500

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₄O₅
Molecular Mass
410.42318
Exact Mass
410.15901982
Charge
0
InChI
InChI=1S/C21H22N4O5/c1-14(19(27)12-23-22)24-20(28)18(11-15-7-9-17(26)10-8-15)25-21(29)30-13-16-5-3-2-4-6-16/h2-10,12,14,18,26H,11,13H2,1H3,(H,24,28)(H,25,29)/t14-,18-/m0/s1
InChIKey
TXJDZDFQZSKGHC-KSSFIOAISA-N
Canonic Smiles
[N-]=[N+]=CC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
8.859708
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3110205
LogD (pH = 7.4)
1.3050785
Log P
1.3110971
Molar Refractivity
107.182
Polarizability
41.616676
Polar Surface Area
121.8
Rotatable Bonds
10
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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