(Z)-2-(4-nitrophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
Formula:C13H9N3O2
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(Z)-2-(4-nitrophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(4-nitrophenyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile |
| MolecularFormula | C13H9N3O2 |
| Smiles | N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C\c1ccc[nH]1 |
| InChI | InChI=1S/C13H9N3O2/c14-9-11(8-12-2-1-7-15-12)10-3-5-13(6-4-10)16(17)18/h1-8,15H |
| InChIK | LMKCDPJSCMZQEF-UHFFFAOYSA-N |
| TotalMolweight | 239.233 |
| Molweight | 239.233 |
| MonoisotopicMass | 239.069477 |
| CLogP | 1.1875 |
| CLogS | -3.137 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 192.68 |
| Relative PSA | 0.30086 |
| PolarSurfaceArea | 85.4 |
| Druglikeness | -8.8487 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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