Molecule

ID:60145

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c14-8-9-1-2-11(15)10(12(9)16)7-13-3-5-17-6-4-13/h1-2,8,15-16H,3-7H2
InChIKey
ZKCRXTHOKDPMQE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1O)CN1CCOCC1)O
Isomeric Smiles
c1cc(c(c(c1C=O)O)CN1CCOCC1)O
Calculated Properties
JChem
Acid pKa
6.110983
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.18446216
LogD (pH = 7.4)
0.44375667
Log P
0.6350911
Molar Refractivity
64.221
Polarizability
24.158821
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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