3-[5-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
Formula:C20H14N2O5BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-[5-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid |
| MolecularFormula | C20H14N2O5BrCl |
| Smiles | OC(c(cc1)cc(-c2ccc(/C=N\NC(COc3cccc(Br)c3)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C20H14BrClN2O5/c21-13-2-1-3-14(9-13)28-11-19(25)24-23-10-15-5-7-18(29-15)16-8-12(20(26)27)4-6-17(16)22/h1-10H,11H2,(H,24,25)(H,26,27) |
| InChIK | BIILIZKIZQXRAT-UHFFFAOYSA-N |
| TotalMolweight | 477.697 |
| Molweight | 477.697 |
| MonoisotopicMass | 475.977461 |
| CLogP | 4.5317 |
| CLogS | -6.544 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 318.35 |
| Relative PSA | 0.27096 |
| PolarSurfaceArea | 101.13 |
| Druglikeness | 4.5309 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid | 2 - 3-[5-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
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