(E)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide
Formula:C18H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C18H12N4O5 |
| Smiles | N#C/C(/C(N/N=C\c(cc1)cc2c1OCO2)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C18H12N4O5/c19-9-14(6-12-2-1-3-15(7-12)22(24)25)18(23)21-20-10-13-4-5-16-17(8-13)27-11-26-16/h1-8,10H,11H2,(H,21,23) |
| InChIK | QHBYPWPGAFIKKF-UHFFFAOYSA-N |
| TotalMolweight | 364.316 |
| Molweight | 364.316 |
| MonoisotopicMass | 364.080771 |
| CLogP | 2.5726 |
| CLogS | -5.534 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 277.34 |
| Relative PSA | 0.36053 |
| PolarSurfaceArea | 129.53 |
| Druglikeness | -4.2167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide
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