(E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
Formula:C22H13N4O2ClF4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one |
| MolecularFormula | C22H13N4O2ClF4 |
| Smiles | O=C(/C=C/NNc(ncc(C(F)(F)F)c1)c1Cl)c1cc2c(-c(cc3)ccc3F)onc2cc1 |
| InChI | InChI=1S/C22H13ClF4N4O2/c23-17-10-14(22(25,26)27)11-28-21(17)30-29-8-7-19(32)13-3-6-18-16(9-13)20(33-31-18)12-1-4-15(24)5-2-12/h1-11,29H,(H,28,30) |
| InChIK | XPQVAJSXVWKJTA-UHFFFAOYSA-N |
| TotalMolweight | 476.816 |
| Molweight | 476.816 |
| MonoisotopicMass | 476.066315 |
| CLogP | 5.3073 |
| CLogS | -7.33 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 332.99 |
| Relative PSA | 0.21625 |
| PolarSurfaceArea | 80.05 |
| Druglikeness | -3.7231 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one | 2 - (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off