Molecule

ID:132517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂NNaO₃
Molecular Mass
308.09259
Exact Mass
306.97789276
Charge
0
InChI
InChI=1S/C12H7Cl2NO2.Na.H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;/h1-6,16H;;1H2/q;+1;/p-1
InChIKey
XHSOLXWCGCVQHE-UHFFFAOYSA-M
Canonic Smiles
ClC1=C/C(=N/c2ccc(cc2)[O-])/C=C(C1=O)Cl.O.[Na+]
Isomeric Smiles
c1cc(ccc1/N=C/1\C=C(C(=O)C(=C1)Cl)Cl)[O-].O.[Na+]
Calculated Properties
JChem
Acid pKa
8.84629
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6600153
LogD (pH = 7.4)
3.6450357
Log P
3.6602118
Molar Refractivity
81.8882
Polarizability
25.029552
Polar Surface Area
52.49
Rotatable Bonds
1
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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