Molecule

ID:77872

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-15(2)9-11(8-14)13(16)10-4-6-12(17-3)7-5-10/h4-7,9H,1-3H3
InChIKey
UHFQKFDTQWMNFZ-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/C(=O)c1ccc(cc1)OC
Isomeric Smiles
O(c1ccc(cc1)C(=O)/C(=C/N(C)C)/C#N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5292434
LogD (pH = 7.4)
1.5294065
Log P
1.5294087
Molar Refractivity
66.3298
Polarizability
24.681469
Polar Surface Area
53.33
Rotatable Bonds
4
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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