Molecule

ID:83969

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₅
Molecular Mass
327.33128
Exact Mass
327.11067265
Charge
0
InChI
InChI=1S/C18H17NO5/c1-3-24-17-11-9-13(12-18(17)23-2)8-10-16(20)14-6-4-5-7-15(14)19(21)22/h4-12H,3H2,1-2H3
InChIKey
ATPMFCBFYQNFAH-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)/C=C/C(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)/C=C/c1cc(c(cc1)OCC)OC)[O-]
Calculated Properties
JChem
Acid pKa
15.658268
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.871775
LogD (pH = 7.4)
3.871775
Log P
3.871775
Molar Refractivity
91.8767
Polarizability
34.079597
Polar Surface Area
81.35
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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