Molecule

ID:80393

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c15-13(10-6-11-12(7-10)16-11)14-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,14,15)/t11-,12-/m1/s1
InChIKey
DQKUKLSVKDKGQN-VXGBXAGGSA-N
Canonic Smiles
O=C(C1C[C@@H]2[C@@H](C1)O2)NCc1ccccc1
Isomeric Smiles
O1[C@H]2[C@H]1CC(C2)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.5481
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2868755
LogD (pH = 7.4)
1.2868758
Log P
1.2868758
Molar Refractivity
60.0973
Polarizability
23.658192
Polar Surface Area
41.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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