(E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
Formula:C14H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one |
| MolecularFormula | C14H11NO3 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)c1ccc[nH]1 |
| InChI | InChI=1S/C14H11NO3/c16-12(11-2-1-7-15-11)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8,15H,9H2 |
| InChIK | OTVNXYQKOLOLGW-UHFFFAOYSA-N |
| TotalMolweight | 241.245 |
| Molweight | 241.245 |
| MonoisotopicMass | 241.073894 |
| CLogP | 2.1917 |
| CLogS | -3.599 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 187.1 |
| Relative PSA | 0.25136 |
| PolarSurfaceArea | 51.32 |
| Druglikeness | 2.1295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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