Molecule

ID:59707

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-16-11-4-2-3-10-9(11)5-7-13(10)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKey
MFDAWRKZCUQUIH-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1ccn2CCC(=O)O
Isomeric Smiles
c12ccn(c1cccc2OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4905577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80433303
LogD (pH = 7.4)
-0.96359247
Log P
1.8530086
Molar Refractivity
59.2884
Polarizability
24.080431
Polar Surface Area
51.46
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
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Molecule Details
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References
Bioactivity
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