(E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Formula:C18H12N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
| MolecularFormula | C18H12N3O5Br |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(cccc1)c1Br |
| InChI | InChI=1S/C18H12BrN3O5/c19-13-4-2-1-3-11(13)7-12(10-20)18(23)21-14-8-16-17(27-6-5-26-16)9-15(14)22(24)25/h1-4,7-9H,5-6H2,(H,21,23) |
| InChIK | FQROEMOOYJRRQJ-UHFFFAOYSA-N |
| TotalMolweight | 430.213 |
| Molweight | 430.213 |
| MonoisotopicMass | 428.996033 |
| CLogP | 2.7707 |
| CLogS | -5.246 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 284.97 |
| Relative PSA | 0.31049 |
| PolarSurfaceArea | 117.17 |
| Druglikeness | -15.693 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide | 2 - (E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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