Molecule

ID:33792

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-5-11-7(3)9(8(4)12)6(2)10-11/h5H2,1-4H3
InChIKey
AZALSABJOMMWCU-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)C(=O)C)C
Isomeric Smiles
c1(c(nn(c1C)CC)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.327684
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.64585346
LogD (pH = 7.4)
0.6464848
Log P
0.64649284
Molar Refractivity
59.854
Polarizability
18.006798
Polar Surface Area
34.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation