(3Z)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-nitro-2-benzofuran-1-one
Formula:C21H18N2O4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(3Z)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-nitro-2-benzofuran-1-one is a drug-like molecule.
| MolName | (3Z)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-nitro-2-benzofuran-1-one |
| MolecularFormula | C21H18N2O4 |
| Smiles | [O-][N+](c(cc1)cc(C(O2)=O)c1/C2=C/c(cc1CCC2)cc3c1N2CCC3)=O |
| InChI | InChI=1S/C21H18N2O4/c24-21-18-12-16(23(25)26)5-6-17(18)19(27-21)11-13-9-14-3-1-7-22-8-2-4-15(10-13)20(14)22/h5-6,9-12H,1-4,7-8H2 |
| InChIK | HRZBVIWKGBEGAI-UHFFFAOYSA-N |
| TotalMolweight | 362.384 |
| Molweight | 362.384 |
| MonoisotopicMass | 362.126658 |
| CLogP | 3.3527 |
| CLogS | -5.513 |
| H Acceptors | 6 |
| TotalSurfaceArea | 261.51 |
| Relative PSA | 0.218 |
| PolarSurfaceArea | 75.36 |
| Druglikeness | -3.751 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-nitro-2-benzofuran-1-one | 2 - (3Z)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-6-nitro-2-benzofuran-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off