Molecule

ID:50234

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-15-12(14)9-4-5-11(10(13)6-9)16-7-8-2-3-8/h4-6,8H,2-3,7,13H2,1H3
InChIKey
NSJBZYWLAYCFRF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)OCC1CC1
Isomeric Smiles
C(=O)(c1cc(c(OCC2CC2)cc1)N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7696162
LogD (pH = 7.4)
1.7706891
Log P
1.7707028
Molar Refractivity
61.1889
Polarizability
23.214018
Polar Surface Area
61.55
Rotatable Bonds
5
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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