Molecule

ID:133167

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₅
Molecular Mass
427.4537
Exact Mass
427.18556893
Charge
0
InChI
InChI=1S/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)
InChIKey
RMYMOVDNWWDGFU-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)NC(=O)C(N)C
Isomeric Smiles
CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
11.704023
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.0768975
LogD (pH = 7.4)
0.611977
Log P
1.3788631
Molar Refractivity
115.3131
Polarizability
43.546215
Polar Surface Area
159.14
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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