N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
Formula:C23H14N3O5BrCl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide |
| MolecularFormula | C23H14N3O5BrCl2 |
| Smiles | [O-][N+](c(cc1)cc2c1oc(C(N/N=C\c(cc(cc1)Br)c1OCc(ccc(Cl)c1)c1Cl)=O)c2)=O |
| InChI | InChI=1S/C23H14BrCl2N3O5/c24-16-2-5-20(33-12-13-1-3-17(25)10-19(13)26)15(7-16)11-27-28-23(30)22-9-14-8-18(29(31)32)4-6-21(14)34-22/h1-11H,12H2,(H,28,30) |
| InChIK | ZJLVTLFHFAHBGA-UHFFFAOYSA-N |
| TotalMolweight | 563.19 |
| Molweight | 563.19 |
| MonoisotopicMass | 560.949387 |
| CLogP | 6.0709 |
| CLogS | -9.011 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 367.94 |
| Relative PSA | 0.24607 |
| PolarSurfaceArea | 109.65 |
| Druglikeness | -2.3094 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide | 2 - N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
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