N-[(Z)-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
Formula:C27H28N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C27H28N3O4Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc(cc1)Br)c1OCCOc1ccc(C2CCCCC2)cc1)=O |
| InChI | InChI=1S/C27H28BrN3O4/c28-23-8-15-27(22(18-23)19-29-30-24-9-11-25(12-10-24)31(32)33)35-17-16-34-26-13-6-21(7-14-26)20-4-2-1-3-5-20/h6-15,18-20,30H,1-5,16-17H2 |
| InChIK | IGYQWTLMZMGRDH-UHFFFAOYSA-N |
| TotalMolweight | 538.44 |
| Molweight | 538.44 |
| MonoisotopicMass | 537.126318 |
| CLogP | 8.1363 |
| CLogS | -7.478 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 386.62 |
| Relative PSA | 0.18982 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -16.882 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
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