Molecule

ID:13866

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-16-9-4-2-8(3-5-9)13-12-6-10(15)11(7-14)17-12/h2-5,10-15H,6-7H2,1H3
InChIKey
LAHPHFRDGRAVRH-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)Nc1ccc(cc1)OC
Isomeric Smiles
C1(OC(C(C1)O)CO)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.895924
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.40497518
LogD (pH = 7.4)
0.4053585
Log P
0.40536353
Molar Refractivity
62.9039
Polarizability
24.432467
Polar Surface Area
70.95
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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