Molecule

ID:56168

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₅
Molecular Mass
291.29918
Exact Mass
291.11067265
Charge
0
InChI
InChI=1S/C15H17NO5/c1-2-7-21-15(20)10-3-5-12(6-4-10)16-9-11(14(18)19)8-13(16)17/h3-6,11H,2,7-9H2,1H3,(H,18,19)
InChIKey
BOVXDZQCJJCKIU-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1ccc(cc1)N1CC(CC1=O)C(=O)O
Isomeric Smiles
c1(ccc(cc1)N1C(=O)CC(C(=O)O)C1)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
3.4839106
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.44365296
LogD (pH = 7.4)
-1.8166437
Log P
1.5634845
Molar Refractivity
74.316
Polarizability
28.693924
Polar Surface Area
83.91
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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