3-[(Z)-1-cyano-2-(1-prop-2-ynylindol-3-yl)ethenyl]benzonitrile
Formula:C21H13N3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(Z)-1-cyano-2-(1-prop-2-ynylindol-3-yl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 3-[(Z)-1-cyano-2-(1-prop-2-ynylindol-3-yl)ethenyl]benzonitrile |
| MolecularFormula | C21H13N3 |
| Smiles | C#CCn1c(cccc2)c2c(/C=C(/c2cccc(C#N)c2)\C#N)c1 |
| InChI | InChI=1S/C21H13N3/c1-2-10-24-15-19(20-8-3-4-9-21(20)24)12-18(14-23)17-7-5-6-16(11-17)13-22/h1,3-9,11-12,15H,10H2 |
| InChIK | BNFXPOUFZPKWLB-UHFFFAOYSA-N |
| TotalMolweight | 307.355 |
| Molweight | 307.355 |
| MonoisotopicMass | 307.110947 |
| CLogP | 3.2173 |
| CLogS | -4.919 |
| H Acceptors | 3 |
| TotalSurfaceArea | 262.52 |
| Relative PSA | 0.12948 |
| PolarSurfaceArea | 52.51 |
| Druglikeness | -2.3826 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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