N-[(Z)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
Formula:C20H15N3O3BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C20H15N3O3BrCl |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc(cc1)Br)c1OCc(cccc1)c1Cl)=O |
| InChI | InChI=1S/C20H15BrClN3O3/c21-16-5-10-20(28-13-14-3-1-2-4-19(14)22)15(11-16)12-23-24-17-6-8-18(9-7-17)25(26)27/h1-12,24H,13H2 |
| InChIK | GNVJSHBNENTNSO-UHFFFAOYSA-N |
| TotalMolweight | 460.714 |
| Molweight | 460.714 |
| MonoisotopicMass | 458.99853 |
| CLogP | 6.5986 |
| CLogS | -6.52 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 310.48 |
| Relative PSA | 0.20417 |
| PolarSurfaceArea | 79.44 |
| Druglikeness | -5.3051 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
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