(E)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
Formula:C22H14N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine is a drug-like molecule.
| MolName | (E)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine |
| MolecularFormula | C22H14N3O3Cl |
| Smiles | [O-][N+](c1ccc(/C=C/C=N/c(cc2)ccc2-c2nc(cc(cc3)Cl)c3o2)cc1)=O |
| InChI | InChI=1S/C22H14ClN3O3/c23-17-7-12-21-20(14-17)25-22(29-21)16-5-8-18(9-6-16)24-13-1-2-15-3-10-19(11-4-15)26(27)28/h1-14H |
| InChIK | GKNXSIGDIVFHIT-UHFFFAOYSA-N |
| TotalMolweight | 403.824 |
| Molweight | 403.824 |
| MonoisotopicMass | 403.072369 |
| CLogP | 4.3909 |
| CLogS | -7.636 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.18 |
| Relative PSA | 0.21886 |
| PolarSurfaceArea | 84.21 |
| Druglikeness | -4.9976 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine | 2 - (E)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-en-1-imine
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