N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
Formula:C19H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrol-1-ylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrol-1-ylbenzamide |
| MolecularFormula | C19H14N4O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(c(cc2)ccc2-n2cccc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C19H14N4O5/c24-19(13-3-5-15(6-4-13)22-7-1-2-8-22)21-20-11-14-9-17-18(28-12-27-17)10-16(14)23(25)26/h1-11H,12H2,(H,21,24) |
| InChIK | KONGEHZDDSWDRZ-UHFFFAOYSA-N |
| TotalMolweight | 378.343 |
| Molweight | 378.343 |
| MonoisotopicMass | 378.096421 |
| CLogP | 2.5763 |
| CLogS | -7.205 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 279.88 |
| Relative PSA | 0.33336 |
| PolarSurfaceArea | 110.67 |
| Druglikeness | -0.19909 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrol-1-ylbenzamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
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