[3-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Formula:C23H17N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate |
| MolecularFormula | C23H17N2O5Br |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c1cccc(OC(c(cccc2)c2Br)=O)c1 |
| InChI | InChI=1S/C23H17BrN2O5/c24-18-9-2-1-8-17(18)23(28)30-16-7-5-6-15(12-16)13-25-26-22(27)21-14-29-19-10-3-4-11-20(19)31-21/h1-13,21H,14H2,(H,26,27)/t21-/m0/s1 |
| InChIK | MEMWLGCGOVPYMS-NRFANRHFSA-N |
| TotalMolweight | 481.301 |
| Molweight | 481.301 |
| MonoisotopicMass | 480.032084 |
| CLogP | 4.8994 |
| CLogS | -6.047 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 325.89 |
| Relative PSA | 0.24257 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | 2.892 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [3-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate | 2 - [3-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off