[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H14N2O3BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H14N2O3BrClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1c(/C=N\NC(c2cccc(Br)c2)=O)cccc1 |
| InChI | InChI=1S/C23H14BrClN2O3S/c24-16-8-5-7-14(12-16)22(28)27-26-13-15-6-1-3-10-18(15)30-23(29)21-20(25)17-9-2-4-11-19(17)31-21/h1-13H,(H,27,28) |
| InChIK | IJDNKGOFOLYTOJ-UHFFFAOYSA-N |
| TotalMolweight | 513.798 |
| Molweight | 513.798 |
| MonoisotopicMass | 511.959701 |
| CLogP | 6.8845 |
| CLogS | -8.11 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 339.09 |
| Relative PSA | 0.23419 |
| PolarSurfaceArea | 96 |
| Druglikeness | 3.5824 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off