[(E)-[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C17H13N2O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C17H13N2O4F3 |
| Smiles | N/C(/C1Oc(cccc2)c2OC1)=N/OC(c1cccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C17H13F3N2O4/c18-17(19,20)11-5-3-4-10(8-11)16(23)26-22-15(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H2,21,22)/t14-/m0/s1 |
| InChIK | WPFQXLCVBZHMES-AWEZNQCLSA-N |
| TotalMolweight | 366.294 |
| Molweight | 366.294 |
| MonoisotopicMass | 366.082742 |
| CLogP | 3.4625 |
| CLogS | -4.336 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 254.48 |
| Relative PSA | 0.27436 |
| PolarSurfaceArea | 83.14 |
| Druglikeness | -9.6317 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [(E)-[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off