Molecule

ID:45487

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-8-7-10(13)5-6-11(8)14-12(15)9-3-2-4-9/h5-7,9H,2-4,13H2,1H3,(H,14,15)
InChIKey
MSHNDPSIVQBRIX-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)Nc1ccc(cc1C)N
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)C)C1CCC1
Calculated Properties
JChem
Acid pKa
15.992333
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.095153
LogD (pH = 7.4)
2.119497
Log P
2.1198165
Molar Refractivity
62.6628
Polarizability
22.906166
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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