6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
Formula:C17H9N2O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide is a drug-like molecule.
| MolName | 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide |
| MolecularFormula | C17H9N2O5F3 |
| Smiles | [O-][N+](c(cc1)cc(C=C2C(Nc3cccc(C(F)(F)F)c3)=O)c1OC2=O)=O |
| InChI | InChI=1S/C17H9F3N2O5/c18-17(19,20)10-2-1-3-11(8-10)21-15(23)13-7-9-6-12(22(25)26)4-5-14(9)27-16(13)24/h1-8H,(H,21,23) |
| InChIK | POVJWOJAUQFYHL-UHFFFAOYSA-N |
| TotalMolweight | 378.261 |
| Molweight | 378.261 |
| MonoisotopicMass | 378.046357 |
| CLogP | 2.2504 |
| CLogS | -4.706 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 254.32 |
| Relative PSA | 0.30654 |
| PolarSurfaceArea | 101.22 |
| Druglikeness | -12.134 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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