Molecule

ID:104647

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(24-14-5-7-15(8-6-14)26(33)34)21(32)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18,24H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,28,29)(H,25,31,32)
InChIKey
PZNCQQDHCDLLGT-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)NC(C(=O)NC(=O)C(C(C)C)Nc1ccc(cc1)[N+](=O)[O-])C)C)CCC(=O)O
Isomeric Smiles
CC(C)C(Nc1ccc(cc1)[N+](=O)[O-])C(=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0904903
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.169081
LogD (pH = 7.4)
-2.8512013
Log P
0.25374135
Molar Refractivity
120.0268
Polarizability
45.41158
Polar Surface Area
199.52
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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