Molecule

ID:11073

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₅
Molecular Mass
303.30988
Exact Mass
303.11067265
Charge
0
InChI
InChI=1S/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)
InChIKey
BKGVNTNREZYTSI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(NC(=O)c1ccco1)CC(=O)O
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1ccc(cc1)OCC)c1occc1
Calculated Properties
JChem
Acid pKa
4.1423326
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.432775
LogD (pH = 7.4)
-1.265671
Log P
1.8061818
Molar Refractivity
78.7026
Polarizability
30.084778
Polar Surface Area
88.77
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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