(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitropyridin-2-yl)prop-2-enamide
Formula:C15H11N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitropyridin-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitropyridin-2-yl)prop-2-enamide |
| MolecularFormula | C15H11N3O5 |
| Smiles | [O-][N+](c(cc1)cnc1NC(/C=C/c(cc1)cc2c1OCO2)=O)=O |
| InChI | InChI=1S/C15H11N3O5/c19-15(17-14-5-3-11(8-16-14)18(20)21)6-2-10-1-4-12-13(7-10)23-9-22-12/h1-8H,9H2,(H,16,17,19) |
| InChIK | YPYRGGVWTUKMDY-UHFFFAOYSA-N |
| TotalMolweight | 313.268 |
| Molweight | 313.268 |
| MonoisotopicMass | 313.069872 |
| CLogP | 1.6766 |
| CLogS | -4.399 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 231.42 |
| Relative PSA | 0.37114 |
| PolarSurfaceArea | 106.27 |
| Druglikeness | -5.5317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitropyridin-2-yl)prop-2-enamide | 2 - (E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitropyridin-2-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off