(E)-2-(3-nitrobenzoyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
Formula:C20H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(3-nitrobenzoyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(3-nitrobenzoyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H12N4O5 |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1cccn1-c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C20H12N4O5/c21-13-15(20(25)14-4-1-6-18(10-14)23(26)27)11-16-8-3-9-22(16)17-5-2-7-19(12-17)24(28)29/h1-12H |
| InChIK | SNHWWSPUMWTRHJ-UHFFFAOYSA-N |
| TotalMolweight | 388.338 |
| Molweight | 388.338 |
| MonoisotopicMass | 388.080771 |
| CLogP | 1.5515 |
| CLogS | -7.369 |
| H Acceptors | 9 |
| TotalSurfaceArea | 293.49 |
| Relative PSA | 0.32134 |
| PolarSurfaceArea | 137.43 |
| Druglikeness | -7.2475 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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