Molecule
ID:84780
General Information
Molecular Formula
C₁₉H₁₇NO₅
Molecular Mass
339.34198
Exact Mass
339.11067265
Charge
0
InChI
InChI=1S/C19H17NO5/c1-12-5-8-17(15-4-2-3-14(12)15)25-18-9-6-13(7-10-19(21)22)11-16(18)20(23)24/h5-11H,2-4H2,1H3,(H,21,22)
InChIKey
HGKCAEOXQBCCPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(c2c1CCC2)C
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)/C=C/C(=O)O)Oc1c2c(c(cc1)C)CCC2)[O-]
Calculated Properties
JChem
Acid pKa
3.0622897
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6919796
LogD (pH = 7.4)
1.6307505
Log P
5.0974646
Molar Refractivity
94.5478
Polarizability
34.80742
Polar Surface Area
92.35
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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