(E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoic acid
Formula:C12H9O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoic acid |
| MolecularFormula | C12H9O3Cl |
| Smiles | C#CCOc(cc1)c(/C=C/C(O)=O)cc1Cl |
| InChI | InChI=1S/C12H9ClO3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(14)15/h1,3-6,8H,7H2,(H,14,15) |
| InChIK | FKNUNBVXYRLGMY-UHFFFAOYSA-N |
| TotalMolweight | 236.653 |
| Molweight | 236.653 |
| MonoisotopicMass | 236.024022 |
| CLogP | 2.0371 |
| CLogS | -3.377 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 186.85 |
| Relative PSA | 0.19342 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | 0.18405 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoic acid | 2 - (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoic acid
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