1-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethoxy]xanthen-9-one
Formula:C21H13NO7
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethoxy]xanthen-9-one is a drug-like molecule.
| MolName | 1-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethoxy]xanthen-9-one |
| MolecularFormula | C21H13NO7 |
| Smiles | [O-][N+](c1cc(C(COc(cc2O)cc(Oc3c4cccc3)c2C4=O)=O)ccc1)=O |
| InChI | InChI=1S/C21H13NO7/c23-16-9-14(28-11-17(24)12-4-3-5-13(8-12)22(26)27)10-19-20(16)21(25)15-6-1-2-7-18(15)29-19/h1-10,23H,11H2 |
| InChIK | YZJNSTNSIMRACX-UHFFFAOYSA-N |
| TotalMolweight | 391.334 |
| Molweight | 391.334 |
| MonoisotopicMass | 391.069204 |
| CLogP | 2.9892 |
| CLogS | -6.725 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 278.56 |
| Relative PSA | 0.32165 |
| PolarSurfaceArea | 118.65 |
| Druglikeness | -5.3092 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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