(E)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)prop-2-enoic acid
Formula:C12H8O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)prop-2-enoic acid |
| MolecularFormula | C12H8O3Cl2 |
| Smiles | C#CCOc(c(Cl)cc(/C=C/C(O)=O)c1)c1Cl |
| InChI | InChI=1S/C12H8Cl2O3/c1-2-5-17-12-9(13)6-8(7-10(12)14)3-4-11(15)16/h1,3-4,6-7H,5H2,(H,15,16) |
| InChIK | HTCCTHOVZFGRJN-UHFFFAOYSA-N |
| TotalMolweight | 271.099 |
| Molweight | 271.099 |
| MonoisotopicMass | 269.985049 |
| CLogP | 2.6431 |
| CLogS | -4.113 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 202.27 |
| Relative PSA | 0.17867 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | 0.18405 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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