(E)-2-(4-bromophenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
Formula:C19H16N3O3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-2-(4-bromophenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-bromophenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C19H16N3O3Br |
| Smiles | N#C/C(/c(cc1)ccc1Br)=C/c(cc1)cc([N+]([O-])=O)c1N1CCOCC1 |
| InChI | InChI=1S/C19H16BrN3O3/c20-17-4-2-15(3-5-17)16(13-21)11-14-1-6-18(19(12-14)23(24)25)22-7-9-26-10-8-22/h1-6,11-12H,7-10H2 |
| InChIK | HZWIRKJZYTVJMN-UHFFFAOYSA-N |
| TotalMolweight | 414.258 |
| Molweight | 414.258 |
| MonoisotopicMass | 413.037503 |
| CLogP | 2.8052 |
| CLogS | -5.026 |
| H Acceptors | 6 |
| TotalSurfaceArea | 283.58 |
| Relative PSA | 0.20287 |
| PolarSurfaceArea | 82.08 |
| Druglikeness | -9.6763 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(4-bromophenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile | 2 - (E)-2-(4-bromophenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off