(E)-3-(furan-2-yl)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]prop-2-enamide
Formula:C14H11N3O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C14H11N3O5S |
| Smiles | [O-][N+](c(cc1)cc(O)c1NC(NC(/C=C/c1ccco1)=O)=S)=O |
| InChI | InChI=1S/C14H11N3O5S/c18-12-8-9(17(20)21)3-5-11(12)15-14(23)16-13(19)6-4-10-2-1-7-22-10/h1-8,18H,(H2,15,16,19,23) |
| InChIK | XVFFFUSQEUGPPW-UHFFFAOYSA-N |
| TotalMolweight | 333.323 |
| Molweight | 333.323 |
| MonoisotopicMass | 333.041942 |
| CLogP | 1.2401 |
| CLogS | -3.889 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 252.61 |
| Relative PSA | 0.48133 |
| PolarSurfaceArea | 152.41 |
| Druglikeness | -5.1661 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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