Molecule

ID:45503

General Information
Structure
Molecular Formula
C₁₄H₁₄N₂O
Molecular Mass
226.27376
Exact Mass
226.11061308
Charge
0
InChI
InChI=1S/C14H14N2O/c1-10-7-8-12(9-13(10)15)16-14(17)11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
InChIKey
ZKMYHZKZDMIROQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.098786
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.742753
LogD (pH = 7.4)
2.749538
Log P
2.7496262
Molar Refractivity
71.3331
Polarizability
25.849188
Polar Surface Area
55.12
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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