N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]furan-2-carboxamide
Formula:C22H16N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]furan-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]furan-2-carboxamide |
| MolecularFormula | C22H16N4O7 |
| Smiles | [O-][N+](c1cc(/C=N\NC(/C(/NC(c2ccco2)=O)=C/c(cc2)cc3c2OCO3)=O)ccc1)=O |
| InChI | InChI=1S/C22H16N4O7/c27-21(25-23-12-15-3-1-4-16(9-15)26(29)30)17(24-22(28)19-5-2-8-31-19)10-14-6-7-18-20(11-14)33-13-32-18/h1-12H,13H2,(H,24,28)(H,25,27) |
| InChIK | KRWSPTMQNVYAAI-UHFFFAOYSA-N |
| TotalMolweight | 448.39 |
| Molweight | 448.39 |
| MonoisotopicMass | 448.101901 |
| CLogP | 3.1968 |
| CLogS | -6.319 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 334.29 |
| Relative PSA | 0.37405 |
| PolarSurfaceArea | 147.98 |
| Druglikeness | 1.058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]furan-2-carboxamide | 2 - N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]furan-2-carboxamide
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