(3E)-6-chloro-3-[(3-nitrophenyl)methylidene]thiochromen-4-one
Formula:C16H10NO3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-6-chloro-3-[(3-nitrophenyl)methylidene]thiochromen-4-one is a drug-like molecule.
| MolName | (3E)-6-chloro-3-[(3-nitrophenyl)methylidene]thiochromen-4-one |
| MolecularFormula | C16H10NO3ClS |
| Smiles | [O-][N+](c1cccc(/C=C(/CSc(cc2)c3cc2Cl)\C3=O)c1)=O |
| InChI | InChI=1S/C16H10ClNO3S/c17-12-4-5-15-14(8-12)16(19)11(9-22-15)6-10-2-1-3-13(7-10)18(20)21/h1-8H,9H2 |
| InChIK | NROGRFBGUOFPGT-UHFFFAOYSA-N |
| TotalMolweight | 331.778 |
| Molweight | 331.778 |
| MonoisotopicMass | 331.006991 |
| CLogP | 2.7299 |
| CLogS | -5.786 |
| H Acceptors | 4 |
| TotalSurfaceArea | 232.32 |
| Relative PSA | 0.26235 |
| PolarSurfaceArea | 88.19 |
| Druglikeness | -4.0195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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