(3E)-2-(3-benzylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate
Formula:C28H19N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-2-(3-benzylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate is not a drug-like molecule.
| MolName | (3E)-2-(3-benzylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate |
| MolecularFormula | C28H19N3O6S |
| Smiles | [O-]C(c(cccc1)c1C(/C1=N/S(c(cc2)ccc2[N+]([O-])=O)(=O)=O)=O)=C1[n+]1cc(Cc2ccccc2)ccc1 |
| InChI | InChI=1S/C28H19N3O6S/c32-27-23-10-4-5-11-24(23)28(33)26(30-16-6-9-20(18-30)17-19-7-2-1-3-8-19)25(27)29-38(36,37)22-14-12-21(13-15-22)31(34)35/h1-16,18H,17H2 |
| InChIK | GXFOXTUYIMAKSJ-UHFFFAOYSA-N |
| TotalMolweight | 525.54 |
| Molweight | 525.54 |
| MonoisotopicMass | 525.099457 |
| CLogP | -2.1061 |
| CLogS | -5.887 |
| H Acceptors | 9 |
| TotalSurfaceArea | 373.52 |
| Relative PSA | 0.2693 |
| PolarSurfaceArea | 144.71 |
| Druglikeness | -7.9108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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