N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-indole-3-carboxamide
Formula:C17H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-indole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-indole-3-carboxamide |
| MolecularFormula | C17H12N4O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(c2c[nH]c3c2cccc3)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H12N4O5/c22-17(12-8-18-13-4-2-1-3-11(12)13)20-19-7-10-5-15-16(26-9-25-15)6-14(10)21(23)24/h1-8,18H,9H2,(H,20,22) |
| InChIK | VKSMXUITZHEBFF-UHFFFAOYSA-N |
| TotalMolweight | 352.305 |
| Molweight | 352.305 |
| MonoisotopicMass | 352.080771 |
| CLogP | 2.4308 |
| CLogS | -5.417 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 255.09 |
| Relative PSA | 0.39366 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | 0.18591 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-indole-3-carboxamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-indole-3-carboxamide
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