Molecule

ID:58121

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKey
SUALHSUMUQQLJP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n[nH]c(c1)CCC
Isomeric Smiles
[nH]1c(cc(n1)C(=O)OCC)CCC
Calculated Properties
JChem
Acid pKa
10.29818
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9902097
LogD (pH = 7.4)
1.9896822
Log P
1.9902174
Molar Refractivity
50.422
Polarizability
18.87925
Polar Surface Area
54.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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