N-[(E)-2-[3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]aniline
Formula:C23H21N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-[3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]aniline is a drug-like molecule.
| MolName | N-[(E)-2-[3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]aniline |
| MolecularFormula | C23H21N2O |
| Smiles | C(C[n+]1c(/C=C/Nc2ccccc2)oc2c1cccc2)c1ccccc1 |
| InChI | InChI=1S/C23H20N2O/c1-3-9-19(10-4-1)16-18-25-21-13-7-8-14-22(21)26-23(25)15-17-24-20-11-5-2-6-12-20/h1-15,17H,16,18H2/p+1 |
| InChIK | WTQMOYKTMLCCOL-UHFFFAOYSA-O |
| TotalMolweight | 341.433 |
| Molweight | 341.433 |
| MonoisotopicMass | 341.165388 |
| CLogP | 0.7129 |
| CLogS | -4.63 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 279.85 |
| Relative PSA | 0.10123 |
| PolarSurfaceArea | 29.05 |
| Druglikeness | -0.96606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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