Molecule

ID:45948

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-14-7-6-10-2-4-11(5-3-10)15-12-8-13-9-12/h2-5,12-13H,6-9H2,1H3
InChIKey
YRXIVXLCVLWMRG-UHFFFAOYSA-N
Canonic Smiles
COCCc1ccc(cc1)OC1CNC1
Isomeric Smiles
N1CC(Oc2ccc(cc2)CCOC)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.353013
LogD (pH = 7.4)
0.29345042
Log P
1.5038512
Molar Refractivity
59.2689
Polarizability
23.462774
Polar Surface Area
30.49
Rotatable Bonds
5
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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