Molecule

ID:78680

General Information
Structure
Molecular Formula
C₁₈H₁₇NO₆
Molecular Mass
343.33068
Exact Mass
343.10558727
Charge
0
InChI
InChI=1S/C18H17NO6/c1-23-16-10-12(11-17(24-2)18(16)25-3)8-9-15(20)13-6-4-5-7-14(13)19(21)22/h4-11H,1-3H3
InChIKey
IJUDTRBXINWDEK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc(c1OC)OC
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)[O-]
Calculated Properties
JChem
Acid pKa
15.524497
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.3572958
LogD (pH = 7.4)
3.3572958
Log P
3.3572958
Molar Refractivity
93.5913
Polarizability
34.782986
Polar Surface Area
90.58
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
No Data Available
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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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