Molecule

ID:31094

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-8-7-10-5-3-4-6-11(10)14(8)12(15)9(2)13/h3-6,8-9H,7,13H2,1-2H3
InChIKey
FNFYZMMJAMAITB-UHFFFAOYSA-N
Canonic Smiles
CC1Cc2c(N1C(=O)C(N)C)cccc2
Isomeric Smiles
N1(C(=O)C(N)C)C(Cc2c1cccc2)C
Calculated Properties
JChem
Acid pKa
18.743078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3725501
LogD (pH = 7.4)
0.29763433
Log P
1.1761202
Molar Refractivity
59.6189
Polarizability
23.37037
Polar Surface Area
46.33
Rotatable Bonds
1
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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