Molecule

ID:55945

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3
InChIKey
LHQLVZPDWVBYBZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C1OC(C(O1)(C)C)(C)C
Isomeric Smiles
C1(OC(C(O1)(C)C)(C)C)c1cc(N)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.507415
LogD (pH = 7.4)
2.5215938
Log P
2.5217776
Molar Refractivity
64.2516
Polarizability
25.003826
Polar Surface Area
44.48
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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