[(E)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]phosphonic acid
Formula:C7H7N2O3P
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]phosphonic acid is a drug-like molecule.
| MolName | [(E)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]phosphonic acid |
| MolecularFormula | C7H7N2O3P |
| Smiles | N#C/C(/P(O)(O)=O)=C\c1ccc[nH]1 |
| InChI | InChI=1S/C7H7N2O3P/c8-5-7(13(10,11)12)4-6-2-1-3-9-6/h1-4,9H,(H2,10,11,12) |
| InChIK | ISQPOLJNSXGWEF-UHFFFAOYSA-N |
| TotalMolweight | 198.118 |
| Molweight | 198.118 |
| MonoisotopicMass | 198.01943 |
| CLogP | -2.851 |
| CLogS | -0.855 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 145.72 |
| Relative PSA | 0.48566 |
| PolarSurfaceArea | 106.92 |
| Druglikeness | -14.362 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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