(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
Formula:C23H19N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is not a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C23H19N4O5Br |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1[N+]([O-])=O)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19BrN4O5/c24-17-6-2-16(3-7-17)21(29)19-20(15-4-8-18(9-5-15)28(32)33)27(23(31)22(19)30)12-1-11-26-13-10-25-14-26/h2-10,13-14,20H,1,11-12H2,(H,29,30)/t20-/m1/s1 |
| InChIK | YMXVEQSQKNJBCO-HXUWFJFHSA-N |
| TotalMolweight | 511.331 |
| Molweight | 511.331 |
| MonoisotopicMass | 510.053882 |
| CLogP | -4.2976 |
| CLogS | -3.127 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 338.48 |
| Relative PSA | 0.26909 |
| PolarSurfaceArea | 125.93 |
| Druglikeness | -6.0404 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off