N-[(Z)-[2-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-4-nitroaniline
Formula:C21H16N3O4BrCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[2-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[2-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C21H16N3O4BrCl2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1cc(Cl)cc(Cl)c1OCCOc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C21H16BrCl2N3O4/c22-15-1-7-19(8-2-15)30-9-10-31-21-14(11-16(23)12-20(21)24)13-25-26-17-3-5-18(6-4-17)27(28)29/h1-8,11-13,26H,9-10H2 |
| InChIK | ZOSAICYAFCYDNH-UHFFFAOYSA-N |
| TotalMolweight | 525.185 |
| Molweight | 525.185 |
| MonoisotopicMass | 522.970122 |
| CLogP | 7.2115 |
| CLogS | -7.183 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 349.66 |
| Relative PSA | 0.20989 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -12.185 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[2-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-4-nitroaniline
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