Molecule

ID:78596

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄LiNO₃
Molecular Mass
227.18546
Exact Mass
227.11337286
Charge
0
InChI
InChI=1S/C12H15NO3.Li/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);/q;+1/p-1
InChIKey
PKLIDBHLNQBFTO-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1ccccc1CN1CCOCC1.[Li+]
Isomeric Smiles
N1(CCOCC1)Cc1ccccc1C(=O)[O-].[Li+]
Calculated Properties
JChem
Acid pKa
3.1414654
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.2855109
LogD (pH = 7.4)
-1.6504105
Log P
-1.2827436
Molar Refractivity
71.7685
Polarizability
23.26861
Polar Surface Area
52.6
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
No Data Available
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Molecule Details
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References
Bioactivity
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