(E)-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
Formula:C16H11O3Br2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid |
| MolecularFormula | C16H11O3Br2Cl |
| Smiles | OC(/C=C/c(cc1Br)cc(Br)c1OCc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C16H11Br2ClO3/c17-13-7-11(3-6-15(20)21)8-14(18)16(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21) |
| InChIK | LFKASNOAFMQDTF-UHFFFAOYSA-N |
| TotalMolweight | 446.521 |
| Molweight | 446.521 |
| MonoisotopicMass | 443.876344 |
| CLogP | 4.8784 |
| CLogS | -5.744 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 260.06 |
| Relative PSA | 0.13897 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | -1.6966 |
| 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 | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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