(E)-3-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C16H9NOBr2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C16H9NOBr2Cl2 |
| Smiles | N#C/C=C/c(cc1Br)cc(Br)c1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H9Br2Cl2NO/c17-13-6-10(2-1-5-21)7-14(18)16(13)22-9-11-3-4-12(19)8-15(11)20/h1-4,6-8H,9H2 |
| InChIK | PKTRBCQYUVNAQS-UHFFFAOYSA-N |
| TotalMolweight | 461.967 |
| Molweight | 461.967 |
| MonoisotopicMass | 458.84279 |
| CLogP | 6.0063 |
| CLogS | -7.153 |
| H Acceptors | 2 |
| TotalSurfaceArea | 273.09 |
| Relative PSA | 0.086272 |
| PolarSurfaceArea | 33.02 |
| Druglikeness | -7.5862 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| StereoCon |
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