Molecule

ID:77892

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O
Molecular Mass
228.28964
Exact Mass
228.12626314
Charge
0
InChI
InChI=1S/C14H16N2O/c1-10-5-6-12(7-11(10)2)14(17)13(8-15)9-16(3)4/h5-7,9H,1-4H3
InChIKey
DVJLHUYEQFNZOF-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/C(=O)c1ccc(c(c1)C)C
Isomeric Smiles
O=C(c1cc(c(cc1)C)C)/C(=C/N(C)C)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7137575
LogD (pH = 7.4)
2.7139206
Log P
2.7139227
Molar Refractivity
69.949
Polarizability
25.692623
Polar Surface Area
44.1
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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