Molecule

ID:121327

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O
Molecular Mass
180.24684
Exact Mass
180.12626314
Charge
0
InChI
InChI=1S/C10H16N2O/c1-6(2)12-8(4)10(9(5)13)7(3)11-12/h6H,1-5H3
InChIKey
BJYVVHKNACUSFK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(C)nn(c1C)C(C)C
Isomeric Smiles
n1(nc(c(c1C)C(=O)C)C)C(C)C
Calculated Properties
JChem
Acid pKa
15.324742
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0624694
LogD (pH = 7.4)
1.0630603
Log P
1.0630679
Molar Refractivity
64.2728
Polarizability
19.845587
Polar Surface Area
34.89
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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