[(E)-[amino-[6-(4-chlorophenoxy)pyridin-3-yl]methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C20H13N3O3ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[6-(4-chlorophenoxy)pyridin-3-yl]methylidene]amino] 3-(trifluoromethyl)benzoate is not a drug-like molecule.
| MolName | [(E)-[amino-[6-(4-chlorophenoxy)pyridin-3-yl]methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C20H13N3O3ClF3 |
| Smiles | N/C(/c(cc1)cnc1Oc(cc1)ccc1Cl)=N/OC(c1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C20H13ClF3N3O3/c21-15-5-7-16(8-6-15)29-17-9-4-13(11-26-17)18(25)27-30-19(28)12-2-1-3-14(10-12)20(22,23)24/h1-11H,(H2,25,27) |
| InChIK | MXOMABNOTBNZMF-UHFFFAOYSA-N |
| TotalMolweight | 435.788 |
| Molweight | 435.788 |
| MonoisotopicMass | 435.059753 |
| CLogP | 5.2725 |
| CLogS | -7.077 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 305.66 |
| Relative PSA | 0.2316 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -9.8314 |
| 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 |
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1 - [(E)-[amino-[6-(4-chlorophenoxy)pyridin-3-yl]methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino-[6-(4-chlorophenoxy)pyridin-3-yl]methylidene]amino] 3-(trifluoromethyl)benzoate
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