(E)-2-cyano-N-(4-hydroxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C20H13N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(4-hydroxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C20H13N3O5 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1O)=O)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H13N3O5/c21-12-13(20(25)22-14-5-7-15(24)8-6-14)11-16-9-10-19(28-16)17-3-1-2-4-18(17)23(26)27/h1-11,24H,(H,22,25) |
| InChIK | FOMVJCDFLHIOAG-UHFFFAOYSA-N |
| TotalMolweight | 375.339 |
| Molweight | 375.339 |
| MonoisotopicMass | 375.085522 |
| CLogP | 2.6599 |
| CLogS | -5.394 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 288.12 |
| Relative PSA | 0.33212 |
| PolarSurfaceArea | 132.08 |
| Druglikeness | -5.7783 |
| 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 | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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