Molecule

ID:127352

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
InChIKey
MJEMIOXXNCZZFK-UHFFFAOYSA-N
Canonic Smiles
CCNC(C(=O)c1ccc2c(c1)OCO2)C
Isomeric Smiles
CC(NCC)C(=O)c1ccc2OCOc2c1
Calculated Properties
JChem
Acid pKa
18.490686
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.87689984
LogD (pH = 7.4)
0.8572362
Log P
1.5881495
Molar Refractivity
59.6045
Polarizability
23.580494
Polar Surface Area
47.56
Rotatable Bonds
4
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
References
Bioactivity
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