N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
Formula:C17H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C17H13N3O5 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(c(cc2)cc3c2OCO3)=O)cccc1)=O |
| InChI | InChI=1S/C17H13N3O5/c21-17(13-7-8-15-16(10-13)25-11-24-15)19-18-9-3-5-12-4-1-2-6-14(12)20(22)23/h1-10H,11H2,(H,19,21) |
| InChIK | DOSFXVCTZSGWSL-UHFFFAOYSA-N |
| TotalMolweight | 339.306 |
| Molweight | 339.306 |
| MonoisotopicMass | 339.085522 |
| CLogP | 2.4097 |
| CLogS | -5.184 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 257.42 |
| Relative PSA | 0.33575 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.84469 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide | 2 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
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