N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
Formula:C21H16N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide |
| MolecularFormula | C21H16N3O4Br |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c(cc2)ccc2OCc(cc2)ccc2Br)=O)c1)=O |
| InChI | InChI=1S/C21H16BrN3O4/c22-18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-23-24-21(26)17-2-1-3-19(12-17)25(27)28/h1-13H,14H2,(H,24,26) |
| InChIK | WJFNIZNBXUMGPL-UHFFFAOYSA-N |
| TotalMolweight | 454.279 |
| Molweight | 454.279 |
| MonoisotopicMass | 453.032418 |
| CLogP | 4.3533 |
| CLogS | -6.356 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 312.81 |
| Relative PSA | 0.24433 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -2.9057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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