(2-chlorophenyl)methyl 4-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoate
Formula:C20H15N6O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(2-chlorophenyl)methyl 4-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoate is not a drug-like molecule.
| MolName | (2-chlorophenyl)methyl 4-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoate |
| MolecularFormula | C20H15N6O3Cl |
| Smiles | O=C(c(cc1)ccc1-c1ccc(/C=N\Nc2n[nH]nn2)o1)OCc(cccc1)c1Cl |
| InChI | InChI=1S/C20H15ClN6O3/c21-17-4-2-1-3-15(17)12-29-19(28)14-7-5-13(6-8-14)18-10-9-16(30-18)11-22-23-20-24-26-27-25-20/h1-11H,12H2,(H2,23,24,25,26,27) |
| InChIK | SMLCCHOLAXIBAR-UHFFFAOYSA-N |
| TotalMolweight | 422.831 |
| Molweight | 422.831 |
| MonoisotopicMass | 422.089416 |
| CLogP | 5.7098 |
| CLogS | -6.217 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 321.23 |
| Relative PSA | 0.33316 |
| PolarSurfaceArea | 118.29 |
| Druglikeness | 0.11929 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - (2-chlorophenyl)methyl 4-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoate | 2 - (2-chlorophenyl)methyl 4-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoate
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