Molecule

ID:16595

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-9(13-4-5-14)10-2-3-11-12(8-10)16-7-6-15-11/h2-3,8-9,13-14H,4-7H2,1H3
InChIKey
VCIJHPGKYRBWPP-UHFFFAOYSA-N
Canonic Smiles
OCCNC(c1ccc2c(c1)OCCO2)C
Isomeric Smiles
c12c(ccc(c1)C(NCCO)C)OCCO2
Calculated Properties
JChem
Acid pKa
15.601157
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2866714
LogD (pH = 7.4)
-0.8478278
Log P
0.7712002
Molar Refractivity
60.9745
Polarizability
24.145643
Polar Surface Area
50.72
Rotatable Bonds
4
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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