Molecule

ID:71319

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-12(2,3)9-13-14-11(15)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)/b13-9+
InChIKey
AMSONEKMVLMUKM-UKTHLTGXSA-N
Canonic Smiles
O=C(c1ccccc1)N/N=C/C(C)(C)C
Isomeric Smiles
C(=O)(N/N=C/C(C)(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.661767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6947734
LogD (pH = 7.4)
2.6947482
Log P
2.694961
Molar Refractivity
61.0142
Polarizability
23.091654
Polar Surface Area
41.46
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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