(E)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C23H17N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C23H17N3O4 |
| Smiles | N#C/C(/C(N(CC1)Cc2c1cccc2)=O)=C\c1ccc(-c2cccc([N+]([O-])=O)c2)o1 |
| InChI | InChI=1S/C23H17N3O4/c24-14-19(23(27)25-11-10-16-4-1-2-5-18(16)15-25)13-21-8-9-22(30-21)17-6-3-7-20(12-17)26(28)29/h1-9,12-13H,10-11,15H2 |
| InChIK | KOODVNAFUBCNIK-UHFFFAOYSA-N |
| TotalMolweight | 399.405 |
| Molweight | 399.405 |
| MonoisotopicMass | 399.121907 |
| CLogP | 3.0773 |
| CLogS | -5.493 |
| H Acceptors | 7 |
| TotalSurfaceArea | 308.39 |
| Relative PSA | 0.24216 |
| PolarSurfaceArea | 103.06 |
| Druglikeness | -4.0899 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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