N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
Formula:C19H20N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C19H20N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C19H20N4O6S/c24-23(25)17-12-15(30(26,27)22-7-1-2-8-22)4-5-16(17)21-20-13-14-3-6-18-19(11-14)29-10-9-28-18/h3-6,11-13,21H,1-2,7-10H2 |
| InChIK | MJQJJBMHLFNJNS-UHFFFAOYSA-N |
| TotalMolweight | 432.456 |
| Molweight | 432.456 |
| MonoisotopicMass | 432.110356 |
| CLogP | 3.7629 |
| CLogS | -3.616 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 307.35 |
| Relative PSA | 0.34332 |
| PolarSurfaceArea | 134.43 |
| Druglikeness | -10.904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
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