4-[(3-chloroanilino)methyl]-6,7-dihydroxychromen-2-one
Formula:C16H12NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(3-chloroanilino)methyl]-6,7-dihydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[(3-chloroanilino)methyl]-6,7-dihydroxychromen-2-one |
| MolecularFormula | C16H12NO4Cl |
| Smiles | Oc(c(O)c1)cc(C(CNc2cccc(Cl)c2)=C2)c1OC2=O |
| InChI | InChI=1S/C16H12ClNO4/c17-10-2-1-3-11(5-10)18-8-9-4-16(21)22-15-7-14(20)13(19)6-12(9)15/h1-7,18-20H,8H2 |
| InChIK | DXDKNNSIJWDTER-UHFFFAOYSA-N |
| TotalMolweight | 317.727 |
| Molweight | 317.727 |
| MonoisotopicMass | 317.045486 |
| CLogP | 2.2259 |
| CLogS | -3.235 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 225.32 |
| Relative PSA | 0.26939 |
| PolarSurfaceArea | 78.79 |
| Druglikeness | -0.87314 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 4-[(3-chloroanilino)methyl]-6,7-dihydroxychromen-2-one | 2 - 4-[(3-chloroanilino)methyl]-6,7-dihydroxychromen-2-one
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