[4-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Formula:C20H15N2O3IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate |
| MolecularFormula | C20H15N2O3IS |
| Smiles | O=C(Cc1cccs1)N/N=C\c(cc1)ccc1OC(c(cccc1)c1I)=O |
| InChI | InChI=1S/C20H15IN2O3S/c21-18-6-2-1-5-17(18)20(25)26-15-9-7-14(8-10-15)13-22-23-19(24)12-16-4-3-11-27-16/h1-11,13H,12H2,(H,23,24) |
| InChIK | TXMSEBIJYSZNNK-UHFFFAOYSA-N |
| TotalMolweight | 490.316 |
| Molweight | 490.316 |
| MonoisotopicMass | 489.984811 |
| CLogP | 4.9339 |
| CLogS | -6.182 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 310.48 |
| Relative PSA | 0.25577 |
| PolarSurfaceArea | 96 |
| Druglikeness | 6.3523 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate | 2 - [4-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
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