2-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
Formula:C21H13N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is a drug-like molecule.
| MolName | 2-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate |
| MolecularFormula | C21H13N2O4 |
| Smiles | N#C/C(/C(Nc1ccccc1)=O)=C\c1ccc(-c(cccc2)c2C([O-])=O)o1 |
| InChI | InChI=1S/C21H14N2O4/c22-13-14(20(24)23-15-6-2-1-3-7-15)12-16-10-11-19(27-16)17-8-4-5-9-18(17)21(25)26/h1-12H,(H,23,24)(H,25,26)/p-1 |
| InChIK | BAQGPFIMBHAKBT-UHFFFAOYSA-M |
| TotalMolweight | 357.344 |
| Molweight | 357.344 |
| MonoisotopicMass | 357.087533 |
| CLogP | 1.3363 |
| CLogS | -5.243 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 283.38 |
| Relative PSA | 0.28051 |
| PolarSurfaceArea | 106.16 |
| Druglikeness | -0.63042 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate | 2 - 2-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
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