(Z)-2-(1,3-benzoxazol-2-yl)-3-(3,4-dinitroanilino)prop-2-enal
Formula:C16H10N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1,3-benzoxazol-2-yl)-3-(3,4-dinitroanilino)prop-2-enal is a drug-like molecule.
| MolName | (Z)-2-(1,3-benzoxazol-2-yl)-3-(3,4-dinitroanilino)prop-2-enal |
| MolecularFormula | C16H10N4O6 |
| Smiles | [O-][N+](c(ccc(N/C=C(\C=O)/c1nc(cccc2)c2o1)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C16H10N4O6/c21-9-10(16-18-12-3-1-2-4-15(12)26-16)8-17-11-5-6-13(19(22)23)14(7-11)20(24)25/h1-9,17H |
| InChIK | LLTFIPGPOAMJQE-UHFFFAOYSA-N |
| TotalMolweight | 354.277 |
| Molweight | 354.277 |
| MonoisotopicMass | 354.060036 |
| CLogP | 0.1768 |
| CLogS | -4.184 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 259.12 |
| Relative PSA | 0.42613 |
| PolarSurfaceArea | 146.77 |
| Druglikeness | -7.2845 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-2-(1,3-benzoxazol-2-yl)-3-(3,4-dinitroanilino)prop-2-enal | 2 - (Z)-2-(1,3-benzoxazol-2-yl)-3-(3,4-dinitroanilino)prop-2-enal
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off