Molecule

ID:57531

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-3-8(9(12)13-4-2)11-6-5-10-7-11/h5-8H,3-4H2,1-2H3
InChIKey
RHAAIBCLVLGQBU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(n1cncc1)CC
Isomeric Smiles
n1(cncc1)C(C(=O)OCC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6317457
LogD (pH = 7.4)
1.0954067
Log P
1.1504238
Molar Refractivity
48.5297
Polarizability
18.97314
Polar Surface Area
44.12
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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