Molecule

ID:69841

General Information
Structure
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3
InChIKey
BSJFXAFLSWDUPK-UHFFFAOYSA-N
Canonic Smiles
O=C(n1cccn1)OC(C)(C)C
Isomeric Smiles
n1(nccc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2704896
LogD (pH = 7.4)
1.2704897
Log P
1.2704897
Molar Refractivity
44.4449
Polarizability
17.120085
Polar Surface Area
44.12
Rotatable Bonds
2
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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