Molecule

ID:20346

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-9-7-10(13)4-5-12(9)15-8-11-3-2-6-14-11/h4-5,7,11H,2-3,6,8,13H2,1H3
InChIKey
NDKKLADFIPZRHF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C)OCC1CCCO1
Isomeric Smiles
c1(c(OCC2OCCC2)ccc(c1)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7056636
LogD (pH = 7.4)
1.9151993
Log P
1.918659
Molar Refractivity
60.5175
Polarizability
23.078554
Polar Surface Area
44.48
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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