ethyl 2-[2,4-dichloro-5-[5-(4-nitrophenyl)tetrazol-1-yl]phenoxy]acetate
Formula:C17H13N5O5Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
ethyl 2-[2,4-dichloro-5-[5-(4-nitrophenyl)tetrazol-1-yl]phenoxy]acetate is a drug-like molecule.
| MolName | ethyl 2-[2,4-dichloro-5-[5-(4-nitrophenyl)tetrazol-1-yl]phenoxy]acetate |
| MolecularFormula | C17H13N5O5Cl2 |
| Smiles | CCOC(COc(cc(c(Cl)c1)-n2nnnc2-c(cc2)ccc2[N+]([O-])=O)c1Cl)=O |
| InChI | InChI=1S/C17H13Cl2N5O5/c1-2-28-16(25)9-29-15-8-14(12(18)7-13(15)19)23-17(20-21-22-23)10-3-5-11(6-4-10)24(26)27/h3-8H,2,9H2,1H3 |
| InChIK | DUURHYDAKAXMGL-UHFFFAOYSA-N |
| TotalMolweight | 438.226 |
| Molweight | 438.226 |
| MonoisotopicMass | 437.029374 |
| CLogP | 2.3858 |
| CLogS | -6.213 |
| H Acceptors | 10 |
| TotalSurfaceArea | 310.3 |
| Relative PSA | 0.33271 |
| PolarSurfaceArea | 124.95 |
| Druglikeness | -8.7629 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - ethyl 2-[2,4-dichloro-5-[5-(4-nitrophenyl)tetrazol-1-yl]phenoxy]acetate | 2 - ethyl 2-[2,4-dichloro-5-[5-(4-nitrophenyl)tetrazol-1-yl]phenoxy]acetate
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