[(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] 2-chlorobenzoate
Formula:C19H12N4O3ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] 2-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] 2-chlorobenzoate |
| MolecularFormula | C19H12N4O3ClF3 |
| Smiles | N/C(/c1nccnc1Oc1cc(C(F)(F)F)ccc1)=N/OC(c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C19H12ClF3N4O3/c20-14-7-2-1-6-13(14)18(28)30-27-16(24)15-17(26-9-8-25-15)29-12-5-3-4-11(10-12)19(21,22)23/h1-10H,(H2,24,27) |
| InChIK | BMHPNTLYWVTVEB-UHFFFAOYSA-N |
| TotalMolweight | 436.776 |
| Molweight | 436.776 |
| MonoisotopicMass | 436.055002 |
| CLogP | 4.3256 |
| CLogS | -6.306 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 304.42 |
| Relative PSA | 0.26858 |
| PolarSurfaceArea | 99.69 |
| Druglikeness | -9.8314 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] 2-chlorobenzoate | 2 - [(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] 2-chlorobenzoate
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