[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
Formula:C21H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C21H13N3O6 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c1ccco1)=O |
| InChI | InChI=1S/C21H13N3O6/c22-13-15(20(25)23-16-5-7-17(8-6-16)24(27)28)12-14-3-9-18(10-4-14)30-21(26)19-2-1-11-29-19/h1-12H,(H,23,25) |
| InChIK | NXAODJUPZGVAAZ-UHFFFAOYSA-N |
| TotalMolweight | 403.349 |
| Molweight | 403.349 |
| MonoisotopicMass | 403.080437 |
| CLogP | 2.6859 |
| CLogS | -5.382 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 309.52 |
| Relative PSA | 0.34127 |
| PolarSurfaceArea | 138.15 |
| Druglikeness | -6.9149 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate | 2 - [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
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