Molecule

ID:36374

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₄O₆
Molecular Mass
428.43846
Exact Mass
428.16958451
Charge
0
InChI
InChI=1S/C21H24N4O6/c1-31-19-8-6-17(7-9-19)24(15-21(27)28)14-20(26)23-12-10-22(11-13-23)16-2-4-18(5-3-16)25(29)30/h2-9H,10-15H2,1H3,(H,27,28)
InChIKey
YAPADTZCKBMPDL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC(=O)O
Isomeric Smiles
[N+](=O)(c1ccc(N2CCN(C(=O)CN(CC(=O)O)c3ccc(cc3)OC)CC2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
4.013949
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
0.7021129
LogD (pH = 7.4)
-0.95280266
Log P
2.1982186
Molar Refractivity
114.6079
Polarizability
42.399128
Polar Surface Area
119.14
Rotatable Bonds
8
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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