(E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
Formula:C22H13N3O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is not a drug-like molecule.
| MolName | (E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine |
| MolecularFormula | C22H13N3O3BrCl |
| Smiles | [O-][N+](c(cc(/C=C/C=N/c(cc1)cc2c1oc(-c(cccc1)c1Cl)n2)cc1)c1Br)=O |
| InChI | InChI=1S/C22H13BrClN3O3/c23-17-9-7-14(12-20(17)27(28)29)4-3-11-25-15-8-10-21-19(13-15)26-22(30-21)16-5-1-2-6-18(16)24/h1-13H |
| InChIK | MGHYALQDQCULND-UHFFFAOYSA-N |
| TotalMolweight | 482.72 |
| Molweight | 482.72 |
| MonoisotopicMass | 480.98288 |
| CLogP | 5.1161 |
| CLogS | -8.47 |
| H Acceptors | 6 |
| TotalSurfaceArea | 324.81 |
| Relative PSA | 0.20631 |
| PolarSurfaceArea | 84.21 |
| Druglikeness | -6.7876 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine | 2 - (E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
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