(E)-2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
Formula:C16H9N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N3O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C16H9N3O3/c17-10-12(8-11-4-3-5-13(9-11)19(20)21)16-18-14-6-1-2-7-15(14)22-16/h1-9H |
| InChIK | XEGLLDFKCXGJGX-UHFFFAOYSA-N |
| TotalMolweight | 291.265 |
| Molweight | 291.265 |
| MonoisotopicMass | 291.064392 |
| CLogP | 2.3123 |
| CLogS | -4.218 |
| H Acceptors | 6 |
| TotalSurfaceArea | 226.16 |
| Relative PSA | 0.30536 |
| PolarSurfaceArea | 95.64 |
| Druglikeness | -9.3795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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