(E)-N-(9,10-dioxoanthracen-1-yl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C23H14N2O5
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(E)-N-(9,10-dioxoanthracen-1-yl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(9,10-dioxoanthracen-1-yl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H14N2O5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc(cccc2C(c3c4cccc3)=O)c2C4=O)=O)cc1)=O |
| InChI | InChI=1S/C23H14N2O5/c26-20(13-10-14-8-11-15(12-9-14)25(29)30)24-19-7-3-6-18-21(19)23(28)17-5-2-1-4-16(17)22(18)27/h1-13H,(H,24,26) |
| InChIK | UPMBUWKPBBGJHE-UHFFFAOYSA-N |
| TotalMolweight | 398.373 |
| Molweight | 398.373 |
| MonoisotopicMass | 398.090273 |
| CLogP | 3.5885 |
| CLogS | -7.072 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.16 |
| Relative PSA | 0.27536 |
| PolarSurfaceArea | 109.06 |
| Druglikeness | -5.1176 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-(9,10-dioxoanthracen-1-yl)-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-(9,10-dioxoanthracen-1-yl)-3-(4-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off