Molecule

ID:113037

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c15-13-12-8-11(16-13)6-7-14(12)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKey
QAQFBKCSARAZMH-NEPJUHHUSA-N
Canonic Smiles
O=C1O[C@@H]2C[C@H]1N(CC2)Cc1ccccc1
Isomeric Smiles
c1cccc(c1)CN1[C@@H]2C[C@H](CC1)OC2=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.4150338
LogD (pH = 7.4)
1.5169754
Log P
1.5871129
Molar Refractivity
60.6627
Polarizability
24.048195
Polar Surface Area
29.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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