(E)-3-(4-bromo-5-piperidin-1-ylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C19H16N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromo-5-piperidin-1-ylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-bromo-5-piperidin-1-ylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C19H16N3O4Br |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1cc(Br)c(N2CCCCC2)o1 |
| InChI | InChI=1S/C19H16BrN3O4/c20-17-11-16(27-19(17)22-7-2-1-3-8-22)10-14(12-21)18(24)13-5-4-6-15(9-13)23(25)26/h4-6,9-11H,1-3,7-8H2 |
| InChIK | GKEHGUGLCNWBDP-UHFFFAOYSA-N |
| TotalMolweight | 430.257 |
| Molweight | 430.257 |
| MonoisotopicMass | 429.032418 |
| CLogP | 3.3325 |
| CLogS | -6.605 |
| H Acceptors | 7 |
| TotalSurfaceArea | 294.78 |
| Relative PSA | 0.25334 |
| PolarSurfaceArea | 103.06 |
| Druglikeness | -13.141 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(4-bromo-5-piperidin-1-ylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile | 2 - (E)-3-(4-bromo-5-piperidin-1-ylfuran-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off