3-[4-[(Z)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile
Formula:C13H12N4O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(Z)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[4-[(Z)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile |
| MolecularFormula | C13H12N4O |
| Smiles | N#CCCn(cc1/C=N\O)nc1-c1ccccc1 |
| InChI | InChI=1S/C13H12N4O/c14-7-4-8-17-10-12(9-15-18)13(16-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,8H2 |
| InChIK | OHYOOSKAUKKIGT-UHFFFAOYSA-N |
| TotalMolweight | 240.265 |
| Molweight | 240.265 |
| MonoisotopicMass | 240.101111 |
| CLogP | 1.9828 |
| CLogS | -3.283 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 201.32 |
| Relative PSA | 0.27821 |
| PolarSurfaceArea | 74.2 |
| Druglikeness | -3.4848 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[4-[(Z)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile | 2 - 3-[4-[(Z)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off