(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H21N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H21N3O6 |
| Smiles | [O-]/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccco1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H21N3O6/c27-21(15-4-5-16-18(13-15)32-12-11-31-16)19-20(17-3-1-10-30-17)26(23(29)22(19)28)8-2-7-25-9-6-24-14-25/h1,3-6,9-10,13-14,20H,2,7-8,11-12H2,(H,27,28)/t20-/m1/s1 |
| InChIK | DSOGCICIRYGOIJ-HXUWFJFHSA-N |
| TotalMolweight | 435.435 |
| Molweight | 435.435 |
| MonoisotopicMass | 435.143037 |
| CLogP | -4.9337 |
| CLogS | -1.697 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 319.89 |
| Relative PSA | 0.29626 |
| PolarSurfaceArea | 111.71 |
| Druglikeness | -6.4837 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(furan-2-yl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off