Molecule

ID:61757

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄
Molecular Mass
289.32636
Exact Mass
289.13140809
Charge
0
InChI
InChI=1S/C16H19NO4/c18-10-11-3-5-17(6-4-11)9-12-7-16(20)21-15-8-13(19)1-2-14(12)15/h1-2,7-8,11,18-19H,3-6,9-10H2
InChIKey
JOKJIQGQZNJJBS-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)O
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
7.3829494
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2369686
LogD (pH = 7.4)
0.2975427
Log P
0.33414498
Molar Refractivity
79.8553
Polarizability
30.618427
Polar Surface Area
70.0
Rotatable Bonds
3
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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