(E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
Formula:C22H20N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C22H20N2O6 |
| Smiles | N#C/C(/C(N1CC(COc(cc2)cc3c2OCO3)OCC1)=O)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C22H20N2O6/c23-11-16(9-15-1-3-17(25)4-2-15)22(26)24-7-8-27-19(12-24)13-28-18-5-6-20-21(10-18)30-14-29-20/h1-6,9-10,19,25H,7-8,12-14H2/t19-/m1/s1 |
| InChIK | FWMWEPWUXCPJPN-LJQANCHMSA-N |
| TotalMolweight | 408.409 |
| Molweight | 408.409 |
| MonoisotopicMass | 408.132138 |
| CLogP | 2.6242 |
| CLogS | -3.711 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 308.14 |
| Relative PSA | 0.27017 |
| PolarSurfaceArea | 101.25 |
| Druglikeness | 0.72716 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile | 2 - (E)-2-[2-(1,3-benzodioxol-5-yloxymethyl)morpholine-4-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
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