[(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-bromobenzoate
Formula:C20H13N3O3BrF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-bromobenzoate is not a drug-like molecule.
| MolName | [(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-bromobenzoate |
| MolecularFormula | C20H13N3O3BrF3 |
| Smiles | N/C(/c(cc1)ccc1Oc1ncc(C(F)(F)F)cc1)=N/OC(c1cccc(Br)c1)=O |
| InChI | InChI=1S/C20H13BrF3N3O3/c21-15-3-1-2-13(10-15)19(28)30-27-18(25)12-4-7-16(8-5-12)29-17-9-6-14(11-26-17)20(22,23)24/h1-11H,(H2,25,27) |
| InChIK | JTYSXWFDFKTDLR-UHFFFAOYSA-N |
| TotalMolweight | 480.239 |
| Molweight | 480.239 |
| MonoisotopicMass | 479.009237 |
| CLogP | 5.3917 |
| CLogS | -7.175 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 308.87 |
| Relative PSA | 0.22919 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -11.717 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-bromobenzoate | 2 - [(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off