Molecule

ID:106131

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅Cl₂N₂NaO₈
Molecular Mass
445.18397
Exact Mass
444.01031509
Charge
0
InChI
InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-1
InChIKey
RPLOPBHEZLFENN-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)CCC(=O)OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+]
Isomeric Smiles
[Na+].OC(C(COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6750705
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.6805518
LogD (pH = 7.4)
-2.3224185
Log P
1.1446916
Molar Refractivity
104.082596
Polarizability
35.889847
Polar Surface Area
161.58
Rotatable Bonds
11
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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