(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ium-4-ylethyl)prop-2-enamide
Formula:C16H21N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ium-4-ylethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ium-4-ylethyl)prop-2-enamide |
| MolecularFormula | C16H21N2O4 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)NCC[NH+]1CCOCC1 |
| InChI | InChI=1S/C16H20N2O4/c19-16(17-5-6-18-7-9-20-10-8-18)4-2-13-1-3-14-15(11-13)22-12-21-14/h1-4,11H,5-10,12H2,(H,17,19)/p+1 |
| InChIK | AYGQSCSPVOICSJ-UHFFFAOYSA-O |
| TotalMolweight | 305.353 |
| Molweight | 305.353 |
| MonoisotopicMass | 305.150133 |
| CLogP | -0.9019 |
| CLogS | -2.192 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 252.63 |
| Relative PSA | 0.28536 |
| PolarSurfaceArea | 61.23 |
| Druglikeness | -1.9153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ium-4-ylethyl)prop-2-enamide | 2 - (E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ium-4-ylethyl)prop-2-enamide
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