Molecule

ID:11200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-10-4-2-3-5-12(10)16-9-11(15)8-13-6-7-14/h2-5,11,13-15H,6-9H2,1H3
InChIKey
BNQJPIYJQWDWIW-UHFFFAOYSA-N
Canonic Smiles
OCCNCC(COc1ccccc1C)O
Isomeric Smiles
O(c1c(cccc1)C)CC(O)CNCCO
Calculated Properties
JChem
Acid pKa
14.074746
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.409216
LogD (pH = 7.4)
-0.9625776
Log P
0.64415556
Molar Refractivity
62.5416
Polarizability
24.743671
Polar Surface Area
61.72
Rotatable Bonds
7
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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