(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enoic acid
Formula:C14H9N2O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enoic acid |
| MolecularFormula | C14H9N2O2Cl |
| Smiles | N#C/C(/C(O)=O)=C\c1cccn1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C14H9ClN2O2/c15-11-3-5-12(6-4-11)17-7-1-2-13(17)8-10(9-16)14(18)19/h1-8H,(H,18,19) |
| InChIK | PMIKNEGMLBBKPZ-UHFFFAOYSA-N |
| TotalMolweight | 272.69 |
| Molweight | 272.69 |
| MonoisotopicMass | 272.035255 |
| CLogP | 2.1708 |
| CLogS | -5.344 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 208.16 |
| Relative PSA | 0.22372 |
| PolarSurfaceArea | 66.02 |
| Druglikeness | -2.2211 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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