N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-nitro-5-pyrrolidin-1-ylaniline
Formula:C18H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-nitro-5-pyrrolidin-1-ylaniline is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-nitro-5-pyrrolidin-1-ylaniline |
| MolecularFormula | C18H18N4O4 |
| Smiles | [O-][N+](c(ccc(N1CCCC1)c1)c1N/N=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C18H18N4O4/c23-22(24)16-5-4-14(21-7-1-2-8-21)10-15(16)20-19-11-13-3-6-17-18(9-13)26-12-25-17/h3-6,9-11,20H,1-2,7-8,12H2 |
| InChIK | MLLFALUPJGBGRU-UHFFFAOYSA-N |
| TotalMolweight | 354.365 |
| Molweight | 354.365 |
| MonoisotopicMass | 354.132806 |
| CLogP | 4.5217 |
| CLogS | -5.042 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 265.01 |
| Relative PSA | 0.29033 |
| PolarSurfaceArea | 91.91 |
| Druglikeness | -1.2843 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-nitro-5-pyrrolidin-1-ylaniline | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-nitro-5-pyrrolidin-1-ylaniline
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