4-[5-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
Formula:C21H12N3O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is a drug-like molecule.
| MolName | 4-[5-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate |
| MolecularFormula | C21H12N3O6 |
| Smiles | N#C/C(/C(Nc1cccc([N+]([O-])=O)c1)=O)=C\c1ccc(-c(cc2)ccc2C([O-])=O)o1 |
| InChI | InChI=1S/C21H13N3O6/c22-12-15(20(25)23-16-2-1-3-17(11-16)24(28)29)10-18-8-9-19(30-18)13-4-6-14(7-5-13)21(26)27/h1-11H,(H,23,25)(H,26,27)/p-1 |
| InChIK | PILGURAQKMYRPJ-UHFFFAOYSA-M |
| TotalMolweight | 402.341 |
| Molweight | 402.341 |
| MonoisotopicMass | 402.072612 |
| CLogP | 0.4147 |
| CLogS | -5.703 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 307.05 |
| Relative PSA | 0.35795 |
| PolarSurfaceArea | 151.98 |
| Druglikeness | -5.651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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