2-[(Z)-[[4-[(3-bromophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C21H15N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[4-[(3-bromophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[[4-[(3-bromophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C21H15N3O5Br |
| Smiles | [O-]c(cc1)c(/C=N\NC(c(cc2)ccc2OCc2cccc(Br)c2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C21H16BrN3O5/c22-17-3-1-2-14(10-17)13-30-19-7-4-15(5-8-19)21(27)24-23-12-16-11-18(25(28)29)6-9-20(16)26/h1-12,26H,13H2,(H,24,27)/p-1 |
| InChIK | HAHYQMCIXBVHKJ-UHFFFAOYSA-M |
| TotalMolweight | 469.27 |
| Molweight | 469.27 |
| MonoisotopicMass | 468.019508 |
| CLogP | 2.4296 |
| CLogS | -6.06 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320.34 |
| Relative PSA | 0.28317 |
| PolarSurfaceArea | 119.57 |
| Druglikeness | -2.9076 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[4-[(3-bromophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[[4-[(3-bromophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-4-nitrophenolate
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