Molecule

ID:20970

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-14-10-2-4-11(5-3-10)15-12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3
InChIKey
HRMYEAQYLDCUGG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC1CCNCC1
Isomeric Smiles
N1CCC(Oc2ccc(cc2)OC)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9057373
LogD (pH = 7.4)
-1.0614187
Log P
1.3016615
Molar Refractivity
59.1408
Polarizability
23.526157
Polar Surface Area
30.49
Rotatable Bonds
3
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
References
Bioactivity
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