(E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
Formula:C22H12N3O3BrCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine |
| MolecularFormula | C22H12N3O3BrCl2 |
| Smiles | [O-][N+](c(cc(/C=C/C=N/c(cc1)cc2c1oc(-c(cc(cc1)Cl)c1Cl)n2)cc1)c1Br)=O |
| InChI | InChI=1S/C22H12BrCl2N3O3/c23-17-6-3-13(10-20(17)28(29)30)2-1-9-26-15-5-8-21-19(12-15)27-22(31-21)16-11-14(24)4-7-18(16)25/h1-12H |
| InChIK | WUOBQAOAAGJHGR-UHFFFAOYSA-N |
| TotalMolweight | 517.165 |
| Molweight | 517.165 |
| MonoisotopicMass | 514.943907 |
| CLogP | 5.7221 |
| CLogS | -9.206 |
| H Acceptors | 6 |
| TotalSurfaceArea | 340.23 |
| Relative PSA | 0.19695 |
| PolarSurfaceArea | 84.21 |
| Druglikeness | -6.7876 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine | 2 - (E)-3-(4-bromo-3-nitrophenyl)-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
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