3-(1H-indol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
Formula:C19H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1H-indol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is a drug-like molecule.
| MolName | 3-(1H-indol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide |
| MolecularFormula | C19H16N4O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(CCc2c[nH]c3c2cccc3)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C19H16N4O5/c24-19(6-5-12-9-20-15-4-2-1-3-14(12)15)22-21-10-13-7-17-18(28-11-27-17)8-16(13)23(25)26/h1-4,7-10,20H,5-6,11H2,(H,22,24) |
| InChIK | SJNMTFZIQFAWRH-UHFFFAOYSA-N |
| TotalMolweight | 380.359 |
| Molweight | 380.359 |
| MonoisotopicMass | 380.112071 |
| CLogP | 2.8833 |
| CLogS | -5.652 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 282.61 |
| Relative PSA | 0.35533 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -1.3702 |
| 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 | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(1H-indol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide | 2 - 3-(1H-indol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
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