3-[5-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C20H15N2O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C20H15N2O4Br |
| Smiles | OC(c1cccc(-c2ccc(/C=N\NC(Cc(cc3)ccc3Br)=O)o2)c1)=O |
| InChI | InChI=1S/C20H15BrN2O4/c21-16-6-4-13(5-7-16)10-19(24)23-22-12-17-8-9-18(27-17)14-2-1-3-15(11-14)20(25)26/h1-9,11-12H,10H2,(H,23,24)(H,25,26) |
| InChIK | UYXLZFYCFMBWSO-UHFFFAOYSA-N |
| TotalMolweight | 427.253 |
| Molweight | 427.253 |
| MonoisotopicMass | 426.021519 |
| CLogP | 4.3489 |
| CLogS | -5.993 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 292.93 |
| Relative PSA | 0.26034 |
| PolarSurfaceArea | 91.9 |
| Druglikeness | 4.5401 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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