Molecule

ID:131131

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₂NaO₃
Molecular Mass
260.26475
Exact Mass
260.1136867
Charge
0
InChI
InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKey
AXXJTNXVUHVOJW-UHFFFAOYSA-M
Canonic Smiles
CCCC(C1(CC=C)C(=O)NC(=NC1=O)[O-])C.[Na+]
Isomeric Smiles
CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC=C.[Na+]
Calculated Properties
JChem
Acid pKa
6.847738
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3822632
LogD (pH = 7.4)
1.7421924
Log P
2.4013326
Molar Refractivity
73.52
Polarizability
24.23646
Polar Surface Area
81.59
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
No Data Available
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Molecule Details
References
Bioactivity
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