(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C20H10N2O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C20H10N2O4Cl2 |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1ccc(-c(cc2)cc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H10Cl2N2O4/c21-17-6-4-12(10-18(17)22)19-7-5-16(28-19)9-14(11-23)20(25)13-2-1-3-15(8-13)24(26)27/h1-10H |
| InChIK | JRLDZTDUOLLTHT-UHFFFAOYSA-N |
| TotalMolweight | 413.215 |
| Molweight | 413.215 |
| MonoisotopicMass | 412.001762 |
| CLogP | 4.3851 |
| CLogS | -7.504 |
| H Acceptors | 6 |
| TotalSurfaceArea | 301.15 |
| Relative PSA | 0.23619 |
| PolarSurfaceArea | 99.82 |
| Druglikeness | -7.5387 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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