(6,7-dihydroxy-2-oxochromen-4-yl)methyl 5-chloro-2-nitrobenzoate
Formula:C17H10NO8Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6,7-dihydroxy-2-oxochromen-4-yl)methyl 5-chloro-2-nitrobenzoate is a drug-like molecule.
| MolName | (6,7-dihydroxy-2-oxochromen-4-yl)methyl 5-chloro-2-nitrobenzoate |
| MolecularFormula | C17H10NO8Cl |
| Smiles | [O-][N+](c(ccc(Cl)c1)c1C(OCC(c(cc(c(O)c1)O)c1O1)=CC1=O)=O)=O |
| InChI | InChI=1S/C17H10ClNO8/c18-9-1-2-12(19(24)25)11(4-9)17(23)26-7-8-3-16(22)27-15-6-14(21)13(20)5-10(8)15/h1-6,20-21H,7H2 |
| InChIK | MLOWPABYBWYZKB-UHFFFAOYSA-N |
| TotalMolweight | 391.718 |
| Molweight | 391.718 |
| MonoisotopicMass | 391.009496 |
| CLogP | 1.5703 |
| CLogS | -3.776 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 265.28 |
| Relative PSA | 0.38714 |
| PolarSurfaceArea | 138.88 |
| Druglikeness | -7.4402 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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