Molecule

ID:130788

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₂NaO₃
Molecular Mass
206.17431
Exact Mass
206.0667365
Charge
0
InChI
InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
InChIKey
RGHFKWPGWBFQLN-UHFFFAOYSA-M
Canonic Smiles
CCC1(CC)C(=O)NC(=NC1=O)[O-].[Na+]
Isomeric Smiles
CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
Calculated Properties
JChem
Acid pKa
3.3246024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0748937
LogD (pH = 7.4)
-2.3361785
Log P
1.0845957
Molar Refractivity
55.1243
Polarizability
17.181433
Polar Surface Area
81.59
Rotatable Bonds
2
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
References
Bioactivity
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