(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile
Formula:C26H21N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C26H21N2O2Br |
| Smiles | N#C/C(/C(N(CC1)Cc2c1cccc2)=O)=C\c(cc1)ccc1OCc(cc1)ccc1Br |
| InChI | InChI=1S/C26H21BrN2O2/c27-24-9-5-20(6-10-24)18-31-25-11-7-19(8-12-25)15-23(16-28)26(30)29-14-13-21-3-1-2-4-22(21)17-29/h1-12,15H,13-14,17-18H2 |
| InChIK | GAZJBXSPDKHRCN-UHFFFAOYSA-N |
| TotalMolweight | 473.369 |
| Molweight | 473.369 |
| MonoisotopicMass | 472.078639 |
| CLogP | 5.1333 |
| CLogS | -5.748 |
| H Acceptors | 4 |
| TotalSurfaceArea | 337.42 |
| Relative PSA | 0.11899 |
| PolarSurfaceArea | 53.33 |
| Druglikeness | -1.9218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile | 2 - (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile
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