N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
Formula:C22H16N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-pyrrol-1-ylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-pyrrol-1-ylbenzamide |
| MolecularFormula | C22H16N4O4 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(c(cccc2)c2-n2cccc2)=O)o1)=O |
| InChI | InChI=1S/C22H16N4O4/c27-22(19-5-1-2-6-20(19)25-13-3-4-14-25)24-23-15-18-11-12-21(30-18)16-7-9-17(10-8-16)26(28)29/h1-15H,(H,24,27) |
| InChIK | RWKVTDFPXPXOTK-UHFFFAOYSA-N |
| TotalMolweight | 400.393 |
| Molweight | 400.393 |
| MonoisotopicMass | 400.117156 |
| CLogP | 3.4038 |
| CLogS | -7.954 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.07 |
| Relative PSA | 0.28282 |
| PolarSurfaceArea | 105.35 |
| Druglikeness | 1.9014 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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