N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
Formula:C21H16N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide |
| MolecularFormula | C21H16N3O4Br |
| Smiles | [O-][N+](c(cccc1)c1C(N/N=C\c(cc1)cc(Br)c1OCc1ccccc1)=O)=O |
| InChI | InChI=1S/C21H16BrN3O4/c22-18-12-16(10-11-20(18)29-14-15-6-2-1-3-7-15)13-23-24-21(26)17-8-4-5-9-19(17)25(27)28/h1-13H,14H2,(H,24,26) |
| InChIK | DDNSETSSRRYPDD-UHFFFAOYSA-N |
| TotalMolweight | 454.279 |
| Molweight | 454.279 |
| MonoisotopicMass | 453.032418 |
| CLogP | 4.3533 |
| CLogS | -6.356 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 312.81 |
| Relative PSA | 0.24433 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -2.9057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide | 2 - N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
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