(E)-3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
Formula:C19H15N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.
| MolName | (E)-3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate |
| MolecularFormula | C19H15N3O4S |
| Smiles | [O-]/C(/c(cc1)ccc1[N+]([O-])=O)=C(\C(NCc1ccco1)=S)/[n+]1ccccc1 |
| InChI | InChI=1S/C19H15N3O4S/c23-18(14-6-8-15(9-7-14)22(24)25)17(21-10-2-1-3-11-21)19(27)20-13-16-5-4-12-26-16/h1-12H,13H2,(H-,20,23,27) |
| InChIK | CDDZTPCBLMJLAO-UHFFFAOYSA-N |
| TotalMolweight | 381.411 |
| Molweight | 381.411 |
| MonoisotopicMass | 381.078327 |
| CLogP | -4.4575 |
| CLogS | -4.341 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 291.82 |
| Relative PSA | 0.34621 |
| PolarSurfaceArea | 130.02 |
| Druglikeness | -4.7164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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