Molecule

ID:76973

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-14-10-4-3-9(7-11(10)15-2)12(8-13)5-6-12/h3-4,7H,5-6,8,13H2,1-2H3
InChIKey
HOXPTBMBXRLTTR-UHFFFAOYSA-N
Canonic Smiles
NCC1(CC1)c1ccc(c(c1)OC)OC
Isomeric Smiles
NCC1(c2cc(c(cc2)OC)OC)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.634985
LogD (pH = 7.4)
-0.68528694
Log P
1.3515807
Molar Refractivity
59.2803
Polarizability
23.44696
Polar Surface Area
44.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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