3-[(2E)-2-(3-methylidene-5-oxopyrazolidin-4-ylidene)hydrazinyl]benzonitrile
Formula:C11H9N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2E)-2-(3-methylidene-5-oxopyrazolidin-4-ylidene)hydrazinyl]benzonitrile is a drug-like molecule.
| MolName | 3-[(2E)-2-(3-methylidene-5-oxopyrazolidin-4-ylidene)hydrazinyl]benzonitrile |
| MolecularFormula | C11H9N5O |
| Smiles | C=C(/C1=N\Nc2cc(C#N)ccc2)NNC1=O |
| InChI | InChI=1S/C11H9N5O/c1-7-10(11(17)16-13-7)15-14-9-4-2-3-8(5-9)6-12/h2-5,13-14H,1H2,(H,16,17) |
| InChIK | HXJCZCOKKHSKQF-UHFFFAOYSA-N |
| TotalMolweight | 227.226 |
| Molweight | 227.226 |
| MonoisotopicMass | 227.08071 |
| CLogP | 1.0497 |
| CLogS | -3.085 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 179.32 |
| Relative PSA | 0.40425 |
| PolarSurfaceArea | 89.31 |
| Druglikeness | -2.9279 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| StereoCon |
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