(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile
Formula:C23H16N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C23H16N3O4Cl |
| Smiles | N#C/C(/C(N(CC1)Cc2c1cccc2)=O)=C\c1ccc(-c(ccc(Cl)c2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C23H16ClN3O4/c24-18-5-7-20(21(12-18)27(29)30)22-8-6-19(31-22)11-17(13-25)23(28)26-10-9-15-3-1-2-4-16(15)14-26/h1-8,11-12H,9-10,14H2 |
| InChIK | ZCGXDPKCWMGEKE-UHFFFAOYSA-N |
| TotalMolweight | 433.85 |
| Molweight | 433.85 |
| MonoisotopicMass | 433.082934 |
| CLogP | 3.6833 |
| CLogS | -6.229 |
| H Acceptors | 7 |
| TotalSurfaceArea | 323.81 |
| Relative PSA | 0.23063 |
| PolarSurfaceArea | 103.06 |
| Druglikeness | -4.0357 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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