Molecule

ID:35295

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c1-4-21-16(20)14-8-10(2)17(11(14)3)13-7-5-6-12(9-13)15(18)19/h5-9H,4H2,1-3H3,(H,18,19)
InChIKey
DBIBUFQOGDQCLR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(n(c1C)c1cccc(c1)C(=O)O)C
Isomeric Smiles
c1(c(n(c(c1)C)c1cc(C(=O)O)ccc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.9687846
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0560532
LogD (pH = 7.4)
-0.6407236
Log P
2.5968
Molar Refractivity
90.1399
Polarizability
30.431948
Polar Surface Area
68.53
Rotatable Bonds
5
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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