Molecule

ID:113458

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-9(2)7-14-11-6-4-3-5-10(11)13-12(14)8-15/h3-6,8-9H,7H2,1-2H3
InChIKey
YSSSSYAZMZMSNB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc2c(n1CC(C)C)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)C=O)CC(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1045184
LogD (pH = 7.4)
3.1062016
Log P
3.1062233
Molar Refractivity
59.6574
Polarizability
23.859436
Polar Surface Area
34.89
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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