(E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Formula:C22H15N3O5
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
| MolecularFormula | C22H15N3O5 |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C22H15N3O5/c23-13-16(10-15-6-3-5-14-4-1-2-7-17(14)15)22(26)24-18-11-20-21(30-9-8-29-20)12-19(18)25(27)28/h1-7,10-12H,8-9H2,(H,24,26) |
| InChIK | KVVIMFHWGIGHOE-UHFFFAOYSA-N |
| TotalMolweight | 401.377 |
| Molweight | 401.377 |
| MonoisotopicMass | 401.101172 |
| CLogP | 3.2399 |
| CLogS | -6.018 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 300.94 |
| Relative PSA | 0.29401 |
| PolarSurfaceArea | 117.17 |
| Druglikeness | -13.903 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide | 2 - (E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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