3-bromo-N-[2-[(2Z)-2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
Formula:C19H13N3O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-bromo-N-[2-[(2Z)-2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is a drug-like molecule.
| MolName | 3-bromo-N-[2-[(2Z)-2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide |
| MolecularFormula | C19H13N3O4BrCl |
| Smiles | O=C(CNC(c1cccc(Br)c1)=O)N/N=C\C1=COc(ccc(Cl)c2)c2C1=O |
| InChI | InChI=1S/C19H13BrClN3O4/c20-13-3-1-2-11(6-13)19(27)22-9-17(25)24-23-8-12-10-28-16-5-4-14(21)7-15(16)18(12)26/h1-8,10H,9H2,(H,22,27)(H,24,25) |
| InChIK | AQEFSEVXEDVRDT-UHFFFAOYSA-N |
| TotalMolweight | 462.686 |
| Molweight | 462.686 |
| MonoisotopicMass | 460.977795 |
| CLogP | 2.7339 |
| CLogS | -5.608 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 302.97 |
| Relative PSA | 0.27577 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 4.1507 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 3-bromo-N-[2-[(2Z)-2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide | 2 - 3-bromo-N-[2-[(2Z)-2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
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