Molecule

ID:84753

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₂O₅
Molecular Mass
396.43636
Exact Mass
396.16852188
Charge
0
InChI
InChI=1S/C22H24N2O5/c1-28-21-6-4-3-5-18(21)17-11-13-23(14-12-17)19-9-7-16(8-10-22(25)29-2)15-20(19)24(26)27/h3-10,15,17H,11-14H2,1-2H3
InChIKey
CPHPNKHJYVHEDA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)c1ccccc1OC
Isomeric Smiles
[N+](=O)(c1cc(ccc1N1CCC(c2c(cccc2)OC)CC1)/C=C/C(=O)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.6768093
LogD (pH = 7.4)
4.676859
Log P
4.67686
Molar Refractivity
112.8311
Polarizability
41.81265
Polar Surface Area
84.59
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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