Molecule

ID:22849

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)11(15)14-9-7-8(13)5-6-10(9)16-4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKey
LDPFDYRNEMQXON-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(C)(C)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.228265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9515312
LogD (pH = 7.4)
2.022898
Log P
2.0238955
Molar Refractivity
65.787
Polarizability
24.390121
Polar Surface Area
64.35
Rotatable Bonds
3
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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