(E)-1-(1,2-dihydroacenaphthylen-3-yl)-3-[1-[2-(1,2-dihydroacenaphthylen-3-yl)-2-oxoethyl]pyridin-1-ium-4-yl]prop-2-en-1-one
Formula:C34H26NO2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-1-(1,2-dihydroacenaphthylen-3-yl)-3-[1-[2-(1,2-dihydroacenaphthylen-3-yl)-2-oxoethyl]pyridin-1-ium-4-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1,2-dihydroacenaphthylen-3-yl)-3-[1-[2-(1,2-dihydroacenaphthylen-3-yl)-2-oxoethyl]pyridin-1-ium-4-yl]prop-2-en-1-one |
| MolecularFormula | C34H26NO2 |
| Smiles | O=C(C[n+]1ccc(/C=C/C(c2c(CC3)c4c3cccc4cc2)=O)cc1)c1c(CC2)c3c2cccc3cc1 |
| InChI | InChI=1S/C34H26NO2/c36-31(27-12-8-23-3-1-5-25-10-14-29(27)33(23)25)16-7-22-17-19-35(20-18-22)21-32(37)28-13-9-24-4-2-6-26-11-15-30(28)34(24)26/h1-9,12-13,16-20H,10-11,14-15,21H2/q+1 |
| InChIK | AKBIMHXZINLURB-UHFFFAOYSA-N |
| TotalMolweight | 480.585 |
| Molweight | 480.585 |
| MonoisotopicMass | 480.196354 |
| CLogP | 2.5233 |
| CLogS | -8.345 |
| H Acceptors | 3 |
| TotalSurfaceArea | 363.08 |
| Relative PSA | 0.079432 |
| PolarSurfaceArea | 38.02 |
| Druglikeness | -1.35 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 6 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-(1,2-dihydroacenaphthylen-3-yl)-3-[1-[2-(1,2-dihydroacenaphthylen-3-yl)-2-oxoethyl]pyridin-1-ium-4-yl]prop-2-en-1-one | 2 - (E)-1-(1,2-dihydroacenaphthylen-3-yl)-3-[1-[2-(1,2-dihydroacenaphthylen-3-yl)-2-oxoethyl]pyridin-1-ium-4-yl]prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off