(E)-4-[furan-2-ylmethyl(pyridin-1-ium-2-ylmethyl)amino]-4-oxobut-2-enoate
Formula:C15H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[furan-2-ylmethyl(pyridin-1-ium-2-ylmethyl)amino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[furan-2-ylmethyl(pyridin-1-ium-2-ylmethyl)amino]-4-oxobut-2-enoate |
| MolecularFormula | C15H14N2O4 |
| Smiles | [O-]C(/C=C/C(N(Cc1ccco1)Cc1[nH+]cccc1)=O)=O |
| InChI | InChI=1S/C15H14N2O4/c18-14(6-7-15(19)20)17(11-13-5-3-9-21-13)10-12-4-1-2-8-16-12/h1-9H,10-11H2,(H,19,20) |
| InChIK | AKYUYMKPGJRRDF-UHFFFAOYSA-N |
| TotalMolweight | 286.286 |
| Molweight | 286.286 |
| MonoisotopicMass | 286.095358 |
| CLogP | -3.6744 |
| CLogS | -1.433 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 217.85 |
| Relative PSA | 0.26633 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | 2.0523 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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