Molecule

ID:112127

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3
InChIKey
HRSIPKSSEVRSPG-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCN(C2C)C
Isomeric Smiles
COc1cc2c(cc1OC)C(C)N(C)CC2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.0285773
LogD (pH = 7.4)
0.6483929
Log P
2.0557635
Molar Refractivity
65.2555
Polarizability
25.286972
Polar Surface Area
21.7
Rotatable Bonds
2
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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