4-[[2-bromo-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C24H16N3O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-bromo-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[[2-bromo-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C24H16N3O7Br |
| Smiles | [O-][N+](c(cc1)cc2c1oc(C(N/N=C\c(cc1)cc(Br)c1OCc(cc1)ccc1C(O)=O)=O)c2)=O |
| InChI | InChI=1S/C24H16BrN3O7/c25-19-9-15(3-7-21(19)34-13-14-1-4-16(5-2-14)24(30)31)12-26-27-23(29)22-11-17-10-18(28(32)33)6-8-20(17)35-22/h1-12H,13H2,(H,27,29)(H,30,31) |
| InChIK | MUUVGZMTXBZENN-UHFFFAOYSA-N |
| TotalMolweight | 538.309 |
| Molweight | 538.309 |
| MonoisotopicMass | 537.017163 |
| CLogP | 4.344 |
| CLogS | -7.552 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 361.2 |
| Relative PSA | 0.32303 |
| PolarSurfaceArea | 146.95 |
| Druglikeness | -2.4121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[[2-bromo-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[2-bromo-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
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