Molecule

ID:14441

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8H,3-4,7,12H2,1-2H3
InChIKey
WYYQSKUMIFPNFW-UHFFFAOYSA-N
Canonic Smiles
NCCCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CCCN)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5030879
LogD (pH = 7.4)
-0.9806305
Log P
1.5169016
Molar Refractivity
56.8138
Polarizability
22.337767
Polar Surface Area
44.48
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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