Chemical Name - Analgin
Mol Weight - 310.353
Smiles - CC(N(C)N(C1=O)c2ccccc2)=C1N(C)CS([O-])(=O)=O.[Na+]
Mol Weight - 310.353
Smiles - CC(N(C)N(C1=O)c2ccccc2)=C1N(C)CS([O-])(=O)=O.[Na+]
| Property Value | |
| Mol Name | Analgin |
| Molweight | 310.353 |
| Monoisotopic Mass | 310.086152 |
| Clogp | -4.119 |
| Clogs | -1.142 |
| H Acceptors | 7 |
| Total Surface Area | 217.98 |
| Relative Psa | 0.3053 |
| Polar Surface Area | 92.37 |
| Druglikeness | -0.24486 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Shape Index | 0.52381 |
| Molecular Flexibility | 0.48852 |
| Molecular Complexity | 0.84127 |
| Fragments | 2 |
| Non H Atoms | 21 |
| Non Ch Atoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bonds | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 7 |
| Symmetric Atoms | 3 |
| Basic Nitrogens | 1 |
| Acidic Oxygens | 1 |
| Smiles | CC(N(C)N(C1=O)c2ccccc2)=C1N(C)CS([O-])(=O)=O.[Na+] |
| InChIKey | InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1 |
| InChI | DJGAAPFSPWAYTJ-UHFFFAOYSA-M |
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