Molecule

ID:33788

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₅
Molecular Mass
317.33646
Exact Mass
317.12632271
Charge
0
InChI
InChI=1S/C17H19NO5/c1-11-15(12(2)23-18-11)10-22-9-14-8-13(5-7-17(19)20)4-6-16(14)21-3/h4-8H,9-10H2,1-3H3,(H,19,20)/b7-5+
InChIKey
SFQQHPKWSUMXKQ-FNORWQNLSA-N
Canonic Smiles
COc1ccc(cc1COCc1c(C)noc1C)/C=C/C(=O)O
Isomeric Smiles
c1(c(onc1C)C)COCc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.834947
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6037039
LogD (pH = 7.4)
-0.97280705
Log P
2.2741418
Molar Refractivity
86.886
Polarizability
32.221165
Polar Surface Area
81.79
Rotatable Bonds
7
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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