Molecule

ID:86623

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-4-10-7(8(11)12-3)5-6(2)9-10/h5H,4H2,1-3H3
InChIKey
QQCDTXYUOXYOTM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(nn1CC)C
Isomeric Smiles
n1(c(cc(n1)C)C(=O)OC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8127164
LogD (pH = 7.4)
0.8127615
Log P
0.8127621
Molar Refractivity
56.2043
Polarizability
16.965712
Polar Surface Area
44.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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