(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
Formula:C13H15N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide |
| MolecularFormula | C13H15N3O2 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1ccc[nH]1 |
| InChI | InChI=1S/C13H15N3O2/c14-8-10(7-11-3-1-5-15-11)13(17)16-9-12-4-2-6-18-12/h1,3,5,7,12,15H,2,4,6,9H2,(H,16,17)/t12-/m1/s1 |
| InChIK | UXZVIKQMTXXROW-GFCCVEGCSA-N |
| TotalMolweight | 245.281 |
| Molweight | 245.281 |
| MonoisotopicMass | 245.116427 |
| CLogP | 0.3559 |
| CLogS | -1.996 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 202.5 |
| Relative PSA | 0.30642 |
| PolarSurfaceArea | 77.91 |
| Druglikeness | -2.3005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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