Molecule

ID:115513

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₃
Molecular Mass
198.21906
Exact Mass
198.10044232
Charge
0
InChI
InChI=1S/C9H14N2O3/c1-3-14-9(13)8-6-10-11(4-5-12)7(8)2/h6,12H,3-5H2,1-2H3
InChIKey
RZTFYRNOWNLPHO-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc(c1C)C(=O)OCC
Isomeric Smiles
c1(c(n(nc1)CCO)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.387147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2708221
LogD (pH = 7.4)
0.27084973
Log P
0.2708501
Molar Refractivity
63.1773
Polarizability
19.461405
Polar Surface Area
64.35
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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