Molecule

ID:106625

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₄N₈O₅
Molecular Mass
538.59876
Exact Mass
538.26521623
Charge
0
InChI
InChI=1S/C26H34N8O5/c27-20(16-17-6-2-1-3-7-17)25(37)33-15-5-9-22(33)24(36)32-21(8-4-14-30-26(28)29)23(35)31-18-10-12-19(13-11-18)34(38)39/h1-3,6-7,10-13,20-22H,4-5,8-9,14-16,27H2,(H,31,35)(H,32,36)(H4,28,29,30)/t20-,21+,22+/m1/s1
InChIKey
POCPPIVLPOPNLF-FSSWDIPSSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
Isomeric Smiles
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.190271
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-3.8186681
LogD (pH = 7.4)
-2.1460166
Log P
0.32951015
Molar Refractivity
156.428
Polarizability
55.042778
Polar Surface Area
212.25
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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