[4-bromo-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C21H15N6O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C21H15N6O4Br |
| Smiles | O=C(Cn1nnc(-c2ccccc2)n1)N/N=C\c(cc(cc1)Br)c1OC(c1ccco1)=O |
| InChI | InChI=1S/C21H15BrN6O4/c22-16-8-9-17(32-21(30)18-7-4-10-31-18)15(11-16)12-23-24-19(29)13-28-26-20(25-27-28)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,29) |
| InChIK | GUEUBNWXOMXPHB-UHFFFAOYSA-N |
| TotalMolweight | 495.292 |
| Molweight | 495.292 |
| MonoisotopicMass | 494.033815 |
| CLogP | 3.8573 |
| CLogS | -5.775 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 341.82 |
| Relative PSA | 0.33041 |
| PolarSurfaceArea | 124.5 |
| Druglikeness | -0.91392 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
Click to Load Molecule:
1 - [4-bromo-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [4-bromo-2-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off