N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
Formula:C20H16N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C20H16N3O3Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1OCc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C20H16BrN3O3/c21-17-5-1-16(2-6-17)14-27-20-11-3-15(4-12-20)13-22-23-18-7-9-19(10-8-18)24(25)26/h1-13,23H,14H2 |
| InChIK | SFABHDSECDMFNS-UHFFFAOYSA-N |
| TotalMolweight | 426.269 |
| Molweight | 426.269 |
| MonoisotopicMass | 425.037503 |
| CLogP | 5.9926 |
| CLogS | -5.784 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 295.06 |
| Relative PSA | 0.21484 |
| PolarSurfaceArea | 79.44 |
| Druglikeness | -5.3699 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.74074 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
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