Molecule

ID:11541

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c1-21-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(19)20/h2-7,9-10,13-14H,8H2,1H3,(H,17,18)(H,19,20)
InChIKey
ZOXKNVCXIKCYPF-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)C1C2C=CC(C1C(=O)O)C2
Isomeric Smiles
C(=O)(C1C2C=CC(C1C(=O)O)C2)Nc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
4.078923
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.25948155
LogD (pH = 7.4)
-1.4187192
Log P
1.6933537
Molar Refractivity
78.6369
Polarizability
29.458864
Polar Surface Area
75.63
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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