[3-[(Z)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C28H18N2O4BrClS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
[3-[(Z)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C28H18N2O4BrClS |
| Smiles | O=C(COc(ccc1ccccc11)c1Br)N/N=C\c1cc(OC(c(sc2c3cccc2)c3Cl)=O)ccc1 |
| InChI | InChI=1S/C28H18BrClN2O4S/c29-25-20-9-2-1-7-18(20)12-13-22(25)35-16-24(33)32-31-15-17-6-5-8-19(14-17)36-28(34)27-26(30)21-10-3-4-11-23(21)37-27/h1-15H,16H2,(H,32,33) |
| InChIK | ZTYWXSJQHZNQRC-UHFFFAOYSA-N |
| TotalMolweight | 593.884 |
| Molweight | 593.884 |
| MonoisotopicMass | 591.985916 |
| CLogP | 7.6538 |
| CLogS | -9.496 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 397.45 |
| Relative PSA | 0.22496 |
| PolarSurfaceArea | 105.23 |
| Druglikeness | 3.5932 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| StereoCon |
Click to Load Molecule:
1 - [3-[(Z)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off