Molecule

ID:132863

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₅O₈
Molecular Mass
479.48366
Exact Mass
479.20161291
Charge
0
InChI
InChI=1S/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)
InChIKey
IFAOJWCXOQHSQT-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C)C)C)CCC(=O)O
Isomeric Smiles
CC(C)C(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0904903
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.1690807
LogD (pH = 7.4)
-2.8511746
Log P
0.25374135
Molar Refractivity
120.0268
Polarizability
45.396713
Polar Surface Area
199.52
Rotatable Bonds
12
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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