(E)-3-anthracen-9-yl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
Formula:C29H23N5O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-3-anthracen-9-yl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-anthracen-9-yl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile |
| MolecularFormula | C29H23N5O |
| Smiles | N#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C29H23N5O/c30-20-23(19-27-25-12-6-4-8-21(25)18-22-9-5-7-13-26(22)27)28-31-32-29(33-14-16-35-17-15-33)34(28)24-10-2-1-3-11-24/h1-13,18-19H,14-17H2 |
| InChIK | DRRCEOLNFKSLAV-UHFFFAOYSA-N |
| TotalMolweight | 457.536 |
| Molweight | 457.536 |
| MonoisotopicMass | 457.19026 |
| CLogP | 4.8817 |
| CLogS | -8.738 |
| H Acceptors | 6 |
| TotalSurfaceArea | 356.96 |
| Relative PSA | 0.15666 |
| PolarSurfaceArea | 66.97 |
| Druglikeness | -1.048 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-3-anthracen-9-yl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile | 2 - (E)-3-anthracen-9-yl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
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