[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Formula:C23H17N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C23H17N2O5Cl |
| Smiles | O=C(C1Oc(cccc2)c2OC1)N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C23H17ClN2O5/c24-17-9-7-16(8-10-17)23(28)30-18-11-5-15(6-12-18)13-25-26-22(27)21-14-29-19-3-1-2-4-20(19)31-21/h1-13,21H,14H2,(H,26,27)/t21-/m0/s1 |
| InChIK | KTXNMYOIYPBTEC-NRFANRHFSA-N |
| TotalMolweight | 436.85 |
| Molweight | 436.85 |
| MonoisotopicMass | 436.0826 |
| CLogP | 4.7802 |
| CLogS | -5.949 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 322.68 |
| Relative PSA | 0.24498 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | 4.7335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| 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 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
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1 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate | 2 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
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