10-[(E)-2-(2-cyanoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
Formula:C19H11N7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(E)-2-(2-cyanoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile is a drug-like molecule.
| MolName | 10-[(E)-2-(2-cyanoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile |
| MolecularFormula | C19H11N7 |
| Smiles | N#Cc1c2ncc(c(/C=C/Nc(cccc3)c3C#N)ncc3)c3n2nc1 |
| InChI | InChI=1S/C19H11N7/c20-9-13-3-1-2-4-16(13)22-7-5-17-15-12-24-19-14(10-21)11-25-26(19)18(15)6-8-23-17/h1-8,11-12,22H |
| InChIK | WQLYBORTYSSFMO-UHFFFAOYSA-N |
| TotalMolweight | 337.345 |
| Molweight | 337.345 |
| MonoisotopicMass | 337.107593 |
| CLogP | 0.9812 |
| CLogS | -5.796 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.53 |
| Relative PSA | 0.29365 |
| PolarSurfaceArea | 102.69 |
| Druglikeness | -0.66016 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 10-[(E)-2-(2-cyanoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile | 2 - 10-[(E)-2-(2-cyanoanilino)ethenyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off