Molecule

ID:34872

General Information
Structure
Molecular Formula
C₂₀H₁₉NO₅
Molecular Mass
353.36856
Exact Mass
353.12632271
Charge
0
InChI
InChI=1S/C20H19NO5/c1-25-15-9-13-14(10-16(15)26-2)19(22)21-8-7-11-5-3-4-6-12(11)18(21)17(13)20(23)24/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,23,24)
InChIKey
XWMZLQGDUVBINT-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)C(=O)N1C(C2C(=O)O)c2ccccc2CC1
Isomeric Smiles
N12C(=O)c3c(C(C1c1c(CC2)cccc1)C(=O)O)cc(c(c3)OC)OC
Calculated Properties
JChem
Acid pKa
3.712565
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.41187578
LogD (pH = 7.4)
-1.1018116
Log P
2.1985648
Molar Refractivity
94.8441
Polarizability
36.076283
Polar Surface Area
76.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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