4-cyano-2-fluoro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
Formula:C19H12N5O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-cyano-2-fluoro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-cyano-2-fluoro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide |
| MolecularFormula | C19H12N5O3F |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c1cccn1-c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C19H12FN5O3/c20-18-10-13(11-21)3-8-17(18)19(26)23-22-12-16-2-1-9-24(16)14-4-6-15(7-5-14)25(27)28/h1-10,12H,(H,23,26) |
| InChIK | MLDKMBXNRSNGNQ-UHFFFAOYSA-N |
| TotalMolweight | 377.334 |
| Molweight | 377.334 |
| MonoisotopicMass | 377.092418 |
| CLogP | 2.4553 |
| CLogS | -7.605 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 287.68 |
| Relative PSA | 0.30193 |
| PolarSurfaceArea | 116 |
| Druglikeness | -5.2875 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-cyano-2-fluoro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide | 2 - 4-cyano-2-fluoro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
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