Molecule

ID:134054

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅N₅O₈
Molecular Mass
499.4733
Exact Mass
499.17031279
Charge
0
InChI
InChI=1S/C23H25N5O8/c29-19(10-11-22(32)33)24-13-20(30)25-14-21(31)27-18(12-15-4-2-1-3-5-15)23(34)26-16-6-8-17(9-7-16)28(35)36/h1-9,18H,10-14H2,(H,24,29)(H,25,30)(H,26,34)(H,27,31)(H,32,33)
InChIKey
CFYIUBWVKZQDOG-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CNC(=O)CNC(=O)CCC(=O)O
Isomeric Smiles
c1ccc(cc1)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.125661
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.504233
LogD (pH = 7.4)
-3.1976118
Log P
-0.11495599
Molar Refractivity
126.6624
Polarizability
47.579144
Polar Surface Area
199.52
Rotatable Bonds
13
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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