3-[3-(4-fluorophenyl)-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
Formula:C13H11N4OF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[3-(4-fluorophenyl)-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[3-(4-fluorophenyl)-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile |
| MolecularFormula | C13H11N4OF |
| Smiles | N#CCCn(cc1/C=N\O)nc1-c(cc1)ccc1F |
| InChI | InChI=1S/C13H11FN4O/c14-12-4-2-10(3-5-12)13-11(8-16-19)9-18(17-13)7-1-6-15/h2-5,8-9,19H,1,7H2 |
| InChIK | WMIJMOCEQSMYED-UHFFFAOYSA-N |
| TotalMolweight | 258.255 |
| Molweight | 258.255 |
| MonoisotopicMass | 258.091689 |
| CLogP | 2.0836 |
| CLogS | -3.597 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 207.67 |
| Relative PSA | 0.26971 |
| PolarSurfaceArea | 74.2 |
| Druglikeness | -4.8248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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