Molecule

ID:85235

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₆
Molecular Mass
322.31322
Exact Mass
322.11648631
Charge
0
InChI
InChI=1S/C15H18N2O6/c1-21-13-9-11(12(17(19)20)10-14(13)22-2)3-4-15(18)16-5-7-23-8-6-16/h3-4,9-10H,5-8H2,1-2H3
InChIKey
CDZKSZGLNIFIGM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)N2CCOCC2)c(cc1OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1/C=C/C(=O)N1CCOCC1)OC)OC)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.182599
LogD (pH = 7.4)
1.1826365
Log P
1.182637
Molar Refractivity
84.0011
Polarizability
31.228886
Polar Surface Area
93.82
Rotatable Bonds
5
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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