4-[benzotriazol-2-yl-[2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]morpholine
Formula:C26H26N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[benzotriazol-2-yl-[2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]morpholine is not a drug-like molecule.
| MolName | 4-[benzotriazol-2-yl-[2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]morpholine |
| MolecularFormula | C26H26N4O2 |
| Smiles | C(/C=C/c1ccccc1)Oc1c(C(n2nc(cccc3)c3n2)N2CCOCC2)cccc1 |
| InChI | InChI=1S/C26H26N4O2/c1-2-9-21(10-3-1)11-8-18-32-25-15-7-4-12-22(25)26(29-16-19-31-20-17-29)30-27-23-13-5-6-14-24(23)28-30/h1-15,26H,16-20H2/t26-/m1/s1 |
| InChIK | PIMGGIQTFBWETK-AREMUKBSSA-N |
| TotalMolweight | 426.518 |
| Molweight | 426.518 |
| MonoisotopicMass | 426.205576 |
| CLogP | 5.2355 |
| CLogS | -4.784 |
| H Acceptors | 6 |
| TotalSurfaceArea | 338.7 |
| Relative PSA | 0.15459 |
| PolarSurfaceArea | 52.41 |
| Druglikeness | 3.6779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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