(E)-2-cyano-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
Formula:C15H8NO3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-cyano-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid |
| MolecularFormula | C15H8NO3F3 |
| Smiles | N#C/C(/C(O)=O)=C\c1ccc(-c2c(C(F)(F)F)cccc2)o1 |
| InChI | InChI=1S/C15H8F3NO3/c16-15(17,18)12-4-2-1-3-11(12)13-6-5-10(22-13)7-9(8-19)14(20)21/h1-7H,(H,20,21) |
| InChIK | IQIKUUDBQBZZDX-UHFFFAOYSA-N |
| TotalMolweight | 307.227 |
| Molweight | 307.227 |
| MonoisotopicMass | 307.045628 |
| CLogP | 3.1131 |
| CLogS | -4.509 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 222.69 |
| Relative PSA | 0.24164 |
| PolarSurfaceArea | 74.23 |
| Druglikeness | -9.8293 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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