[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-bromobenzoate
Formula:C19H12N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-bromobenzoate is a drug-like molecule.
| MolName | [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-bromobenzoate |
| MolecularFormula | C19H12N3O4Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/c1ccncc1)=N/OC(c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C19H12BrN3O4/c20-16-5-1-15(2-6-16)19(24)27-22-18(14-9-11-21-12-10-14)13-3-7-17(8-4-13)23(25)26/h1-12H |
| InChIK | PWYAOHRBMJHBDH-UHFFFAOYSA-N |
| TotalMolweight | 426.225 |
| Molweight | 426.225 |
| MonoisotopicMass | 425.001118 |
| CLogP | 3.9175 |
| CLogS | -6.046 |
| H Acceptors | 7 |
| TotalSurfaceArea | 284.56 |
| Relative PSA | 0.26687 |
| PolarSurfaceArea | 97.37 |
| Druglikeness | -9.4669 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-bromobenzoate | 2 - [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-bromobenzoate
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