(E)-2-(4-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
Formula:C19H12N3O2Cl
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(E)-2-(4-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile |
| MolecularFormula | C19H12N3O2Cl |
| Smiles | N#C/C(/c(cc1)ccc1Cl)=C/c1cccn1-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C19H12ClN3O2/c20-16-5-3-14(4-6-16)15(13-21)12-19-2-1-11-22(19)17-7-9-18(10-8-17)23(24)25/h1-12H |
| InChIK | LTUDMQPUPDJMJQ-UHFFFAOYSA-N |
| TotalMolweight | 349.776 |
| Molweight | 349.776 |
| MonoisotopicMass | 349.061804 |
| CLogP | 3.2559 |
| CLogS | -7.162 |
| H Acceptors | 5 |
| TotalSurfaceArea | 267.49 |
| Relative PSA | 0.1901 |
| PolarSurfaceArea | 74.54 |
| Druglikeness | -8.1497 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(4-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile | 2 - (E)-2-(4-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off