(E)-3-(4-bromophenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Formula:C16H10N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromophenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H10N3O3Br |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C16H10BrN3O3/c17-13-3-1-11(2-4-13)9-12(10-18)16(21)19-14-5-7-15(8-6-14)20(22)23/h1-9H,(H,19,21) |
| InChIK | IJRNOXCMBAOWCX-UHFFFAOYSA-N |
| TotalMolweight | 372.177 |
| Molweight | 372.177 |
| MonoisotopicMass | 370.990553 |
| CLogP | 2.7919 |
| CLogS | -5.064 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 250.95 |
| Relative PSA | 0.27288 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -8.6409 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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