[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
Formula:C21H12N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C21H12N3O6Cl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cc1)ccc1OC(c1ccco1)=O |
| InChI | InChI=1S/C21H12ClN3O6/c22-17-11-15(25(28)29)5-8-18(17)24-20(26)14(12-23)10-13-3-6-16(7-4-13)31-21(27)19-2-1-9-30-19/h1-11H,(H,24,26) |
| InChIK | PHRKMBWJAXOFGC-UHFFFAOYSA-N |
| TotalMolweight | 437.794 |
| Molweight | 437.794 |
| MonoisotopicMass | 437.041464 |
| CLogP | 3.2919 |
| CLogS | -6.118 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 324.94 |
| Relative PSA | 0.32508 |
| PolarSurfaceArea | 138.15 |
| Druglikeness | -6.8276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| 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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1 - [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate | 2 - [4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
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