Molecule

ID:59134

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-7-5-9-10(6-7)4-3-8(11)12-2/h5-6H,3-4H2,1-2H3
InChIKey
AKMYNODGVHYVTP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCn1ncc(c1)C
Isomeric Smiles
n1cc(cn1CCC(=O)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7752945
LogD (pH = 7.4)
0.77541584
Log P
0.7754174
Molar Refractivity
55.5557
Polarizability
17.061125
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
Molecule Details
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References
Bioactivity
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