[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 5-bromofuran-2-carboxylate
Formula:C18H12N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 5-bromofuran-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 5-bromofuran-2-carboxylate |
| MolecularFormula | C18H12N3O5Br |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1OC(c(o1)ccc1Br)=O)=O |
| InChI | InChI=1S/C18H12BrN3O5/c19-17-10-9-16(27-17)18(23)26-15-7-1-12(2-8-15)11-20-21-13-3-5-14(6-4-13)22(24)25/h1-11,21H |
| InChIK | WGICVQUXBRLFJA-UHFFFAOYSA-N |
| TotalMolweight | 430.213 |
| Molweight | 430.213 |
| MonoisotopicMass | 428.996033 |
| CLogP | 5.3611 |
| CLogS | -5.358 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 288.74 |
| Relative PSA | 0.31357 |
| PolarSurfaceArea | 109.65 |
| Druglikeness | -4.975 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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