Molecule

ID:131830

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₂NaO₃
Molecular Mass
254.21711
Exact Mass
254.0667365
Charge
0
InChI
InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKey
WRLGYAWRGXKSKG-UHFFFAOYSA-M
Canonic Smiles
CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1.[Na+]
Isomeric Smiles
CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1.[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.76
LogD (pH = 5.5)
-1.74
Log P
1.77
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
0.58
Polar Surface Area
81.59
Polarizability
22.20
Molar Refractivity
70.62
LOG S
-2.31
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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