4-bromo-N-[(Z)-(2,4-dimorpholin-4-yl-5-nitrophenyl)methylideneamino]aniline
Formula:C21H24N5O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-(2,4-dimorpholin-4-yl-5-nitrophenyl)methylideneamino]aniline is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-(2,4-dimorpholin-4-yl-5-nitrophenyl)methylideneamino]aniline |
| MolecularFormula | C21H24N5O4Br |
| Smiles | [O-][N+](c(c(N1CCOCC1)c1)cc(/C=N\Nc(cc2)ccc2Br)c1N1CCOCC1)=O |
| InChI | InChI=1S/C21H24BrN5O4/c22-17-1-3-18(4-2-17)24-23-15-16-13-21(27(28)29)20(26-7-11-31-12-8-26)14-19(16)25-5-9-30-10-6-25/h1-4,13-15,24H,5-12H2 |
| InChIK | VDAFZTWUTGPODM-UHFFFAOYSA-N |
| TotalMolweight | 490.357 |
| Molweight | 490.357 |
| MonoisotopicMass | 489.101166 |
| CLogP | 3.9825 |
| CLogS | -4.649 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 335.22 |
| Relative PSA | 0.24011 |
| PolarSurfaceArea | 95.15 |
| Druglikeness | -3.6612 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-(2,4-dimorpholin-4-yl-5-nitrophenyl)methylideneamino]aniline | 2 - 4-bromo-N-[(Z)-(2,4-dimorpholin-4-yl-5-nitrophenyl)methylideneamino]aniline
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