benzyl-[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyethyl]-methylazanium
Formula:C17H20NO3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
benzyl-[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyethyl]-methylazanium is a drug-like molecule.
| MolName | benzyl-[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyethyl]-methylazanium |
| MolecularFormula | C17H20NO3 |
| Smiles | C[NH+](CCOC(/C=C/c1ccco1)=O)Cc1ccccc1 |
| InChI | InChI=1S/C17H19NO3/c1-18(14-15-6-3-2-4-7-15)11-13-21-17(19)10-9-16-8-5-12-20-16/h2-10,12H,11,13-14H2,1H3/p+1 |
| InChIK | JUAZECOXJLFJHX-UHFFFAOYSA-O |
| TotalMolweight | 286.35 |
| Molweight | 286.35 |
| MonoisotopicMass | 286.144319 |
| CLogP | 0.8421 |
| CLogS | -2.555 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 254.84 |
| Relative PSA | 0.2148 |
| PolarSurfaceArea | 43.88 |
| Druglikeness | -2.9664 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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