Molecule

ID:50961

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c1-19-14-9-12(16(18)20-2)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,10,17H2,1-2H3
InChIKey
OSXATOQGFODCRZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OCc1ccccc1)N)C(=O)OC
Isomeric Smiles
c1(c(cc(C(=O)OC)cc1OC)N)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
19.68409
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5563576
LogD (pH = 7.4)
2.5569203
Log P
2.5569274
Molar Refractivity
80.3227
Polarizability
30.52
Polar Surface Area
70.78
Rotatable Bonds
6
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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