Molecule

ID:121398

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)12(8-10)15-3/h4-6,8,13H,1,7,9H2,2-3H3
InChIKey
PIZMGCOGYWPRMH-UHFFFAOYSA-N
Canonic Smiles
C=CCNCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CNCC=C)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0421475
LogD (pH = 7.4)
0.49402508
Log P
1.9475019
Molar Refractivity
61.3951
Polarizability
24.017944
Polar Surface Area
30.49
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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