(E)-3-anthracen-9-yl-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C23H20N2O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-anthracen-9-yl-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-anthracen-9-yl-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C23H20N2O2 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C23H20N2O2/c24-14-18(23(26)25-15-19-8-5-11-27-19)13-22-20-9-3-1-6-16(20)12-17-7-2-4-10-21(17)22/h1-4,6-7,9-10,12-13,19H,5,8,11,15H2,(H,25,26)/t19-/m1/s1 |
| InChIK | YITUHTYVQNEUSY-LJQANCHMSA-N |
| TotalMolweight | 356.424 |
| Molweight | 356.424 |
| MonoisotopicMass | 356.152478 |
| CLogP | 3.9682 |
| CLogS | -6.16 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 282.13 |
| Relative PSA | 0.17035 |
| PolarSurfaceArea | 62.12 |
| Druglikeness | -2.5778 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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