N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
Formula:C18H12N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C18H12N3O4Br |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c1ccc(-c(cc2)ccc2Br)o1)=O)=O |
| InChI | InChI=1S/C18H12BrN3O4/c19-14-5-1-12(2-6-14)17-10-9-16(26-17)11-20-21-18(23)13-3-7-15(8-4-13)22(24)25/h1-11H,(H,21,23) |
| InChIK | LKNNSZQDPORROY-UHFFFAOYSA-N |
| TotalMolweight | 414.214 |
| Molweight | 414.214 |
| MonoisotopicMass | 413.001118 |
| CLogP | 3.9441 |
| CLogS | -6.475 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 278.74 |
| Relative PSA | 0.28894 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | -0.40999 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide | 2 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
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