(E)-3-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
Formula:C14H8NO5F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid |
| MolecularFormula | C14H8NO5F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1-c1ccc(/C=C/C(O)=O)o1)=O |
| InChI | InChI=1S/C14H8F3NO5/c15-14(16,17)8-1-4-10(11(7-8)18(21)22)12-5-2-9(23-12)3-6-13(19)20/h1-7H,(H,19,20) |
| InChIK | ZVGLZKKCCHYWEI-UHFFFAOYSA-N |
| TotalMolweight | 327.214 |
| Molweight | 327.214 |
| MonoisotopicMass | 327.035458 |
| CLogP | 2.3395 |
| CLogS | -4.697 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 226.44 |
| Relative PSA | 0.31209 |
| PolarSurfaceArea | 96.26 |
| Druglikeness | -10.424 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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