Molecule

ID:58986

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-3-12-8(11)6-10-7(2)4-5-9-10/h4-5H,3,6H2,1-2H3
InChIKey
XXVYOOLZCVTNRZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1nccc1C
Isomeric Smiles
n1(c(ccn1)C)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.581037
LogD (pH = 7.4)
0.58134854
Log P
0.58135253
Molar Refractivity
55.7134
Polarizability
17.059408
Polar Surface Area
44.12
Rotatable Bonds
4
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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