[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C20H14N3O7Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C20H14N3O7Br |
| Smiles | [O-][N+](c(cccc1)c1OCC(N/N=C\c(cc(cc1)Br)c1OC(c1ccco1)=O)=O)=O |
| InChI | InChI=1S/C20H14BrN3O7/c21-14-7-8-16(31-20(26)18-6-3-9-29-18)13(10-14)11-22-23-19(25)12-30-17-5-2-1-4-15(17)24(27)28/h1-11H,12H2,(H,23,25) |
| InChIK | CPOBPJPYJSAOBK-UHFFFAOYSA-N |
| TotalMolweight | 488.249 |
| Molweight | 488.249 |
| MonoisotopicMass | 487.001513 |
| CLogP | 3.1993 |
| CLogS | -5.947 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 330.25 |
| Relative PSA | 0.34392 |
| PolarSurfaceArea | 135.95 |
| Druglikeness | -2.5245 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off