3-[4-[(Z)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
Formula:C13H11N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(Z)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[4-[(Z)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile |
| MolecularFormula | C13H11N5O3 |
| Smiles | N#CCCn(cc1/C=N\O)nc1-c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C13H11N5O3/c14-5-2-6-17-9-11(8-15-19)13(16-17)10-3-1-4-12(7-10)18(20)21/h1,3-4,7-9,19H,2,6H2 |
| InChIK | GXVVDNXPDFUVIR-UHFFFAOYSA-N |
| TotalMolweight | 285.262 |
| Molweight | 285.262 |
| MonoisotopicMass | 285.08619 |
| CLogP | 1.0612 |
| CLogS | -3.743 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 224.99 |
| Relative PSA | 0.38415 |
| PolarSurfaceArea | 120.02 |
| Druglikeness | -8.657 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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