Molecule

ID:72014

General Information
Structure
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-3-10-6-5-7(9-10)8(11)12-4-2/h5-6H,3-4H2,1-2H3
InChIKey
KDWBNCMQHDWOOR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccn(n1)CC
Isomeric Smiles
n1(ccc(n1)C(=O)OCC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3040488
LogD (pH = 7.4)
1.304049
Log P
1.304049
Molar Refractivity
56.1119
Polarizability
17.045887
Polar Surface Area
44.12
Rotatable Bonds
4
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
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References
Bioactivity
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