(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C24H17N2O5Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H17N2O5Br |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c1cccc(Br)c1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H17BrN2O5/c25-17-5-1-4-15(9-17)21-20(22(28)16-6-7-18-19(10-16)32-13-31-18)23(29)24(30)27(21)12-14-3-2-8-26-11-14/h1-11,21,28H,12-13H2/t21-/m1/s1 |
| InChIK | ZNASWNCEQVANEN-OAQYLSRUSA-N |
| TotalMolweight | 493.312 |
| Molweight | 493.312 |
| MonoisotopicMass | 492.032084 |
| CLogP | 3.1929 |
| CLogS | -4.221 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 318.26 |
| Relative PSA | 0.23157 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -1.3276 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off