2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
Formula:C16H10N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one |
| MolecularFormula | C16H10N2O4 |
| Smiles | [O-][N+](c1cc(/C=C/C(O2)=Nc(cccc3)c3C2=O)ccc1)=O |
| InChI | InChI=1S/C16H10N2O4/c19-16-13-6-1-2-7-14(13)17-15(22-16)9-8-11-4-3-5-12(10-11)18(20)21/h1-10H |
| InChIK | XBYFGHMONVRUBR-UHFFFAOYSA-N |
| TotalMolweight | 294.265 |
| Molweight | 294.265 |
| MonoisotopicMass | 294.064058 |
| CLogP | 1.7839 |
| CLogS | -4.171 |
| H Acceptors | 6 |
| TotalSurfaceArea | 220.41 |
| Relative PSA | 0.29477 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -5.5143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one | 2 - 2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off