Molecule

ID:120979

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(11-10-7)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKey
IVPIXBYEPVQRDR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)CC(C)C
Isomeric Smiles
c1([nH]nc(c1)CC(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.949212
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7642038
LogD (pH = 7.4)
1.7526084
Log P
1.7644017
Molar Refractivity
50.0162
Polarizability
18.874672
Polar Surface Area
54.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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