Molecule

ID:58351

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-8-4-11(14-16-8)13-9-5-10(15)7-12(2,3)6-9/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKey
XWTNFBOFMHIMAT-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(Nc2noc(c2)C)CC(C1)(C)C
Isomeric Smiles
C1C(CC(=CC1=O)Nc1cc(on1)C)(C)C
Calculated Properties
JChem
Acid pKa
10.744192
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8391712
LogD (pH = 7.4)
1.8390087
Log P
1.8391957
Molar Refractivity
65.3064
Polarizability
23.05854
Polar Surface Area
55.13
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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