(E)-N-(9H-fluoren-2-ylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
Formula:C23H17N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-N-(9H-fluoren-2-ylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(9H-fluoren-2-ylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H17N3O3S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)cc(C3)c2-c2c3cccc2)=S)=O)c1)=O |
| InChI | InChI=1S/C23H17N3O3S/c27-22(11-8-15-4-3-6-19(12-15)26(28)29)25-23(30)24-18-9-10-21-17(14-18)13-16-5-1-2-7-20(16)21/h1-12,14H,13H2,(H2,24,25,27,30) |
| InChIK | UCVWMJRIYKXHBM-UHFFFAOYSA-N |
| TotalMolweight | 415.472 |
| Molweight | 415.472 |
| MonoisotopicMass | 415.099062 |
| CLogP | 4.4154 |
| CLogS | -7.214 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 316.59 |
| Relative PSA | 0.29811 |
| PolarSurfaceArea | 119.04 |
| Druglikeness | -5.642 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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