Molecule

ID:58075

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O
Molecular Mass
226.27376
Exact Mass
226.11061308
Charge
0
InChI
InChI=1S/C14H14N2O/c1-2-13(17-7-1)10-15-9-11-3-4-12-5-6-16-14(12)8-11/h1-8,15-16H,9-10H2
InChIKey
TWKWVRFDGGTNNP-UHFFFAOYSA-N
Canonic Smiles
N(Cc1ccco1)Cc1ccc2c(c1)[nH]cc2
Isomeric Smiles
c12[nH]ccc1ccc(c2)CNCc1occc1
Calculated Properties
JChem
Acid pKa
16.347218
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.08845739
LogD (pH = 7.4)
1.8109853
Log P
2.4150765
Molar Refractivity
67.396
Polarizability
27.24435
Polar Surface Area
40.96
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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