Molecule

ID:113708

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(10-11-7)8(12)13-4/h5H,1-4H3,(H,10,11)
InChIKey
ITVYLUILHAMHAN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)C(C)(C)C
Isomeric Smiles
c1(cc(n[nH]1)C(C)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.8568125
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1315956
LogD (pH = 7.4)
2.1172743
Log P
2.1318145
Molar Refractivity
49.9421
Polarizability
18.874083
Polar Surface Area
54.98
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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