Molecule

ID:18216

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-12(2)6-8-4-9(7-13)11(14)10(5-8)15-3/h4-5,7,14H,6H2,1-3H3
InChIKey
IHWQMFVSZOJWES-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN(C)C)cc(c1O)C=O
Isomeric Smiles
c1(c(c(cc(c1)CN(C)C)OC)O)C=O
Calculated Properties
JChem
Acid pKa
8.9424925
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.26065564
LogD (pH = 7.4)
1.3847033
Log P
1.6016504
Molar Refractivity
59.6288
Polarizability
22.39779
Polar Surface Area
49.77
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
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References
Bioactivity
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