Molecule

ID:40191

General Information
Structure
Molecular Formula
C₁₅H₁₉NO₄
Molecular Mass
277.31566
Exact Mass
277.13140809
Charge
0
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-8,17H,9H2,1-4H3
InChIKey
OYKYYDIURXPHSS-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)OC)CO
Calculated Properties
JChem
Acid pKa
14.977334
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1400466
LogD (pH = 7.4)
2.1400466
Log P
2.1400466
Molar Refractivity
75.1231
Polarizability
30.454914
Polar Surface Area
60.69
Rotatable Bonds
4
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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