2-[2-[(Z)-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetic acid
Formula:C25H20N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetic acid is not a drug-like molecule.
| MolName | 2-[2-[(Z)-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetic acid |
| MolecularFormula | C25H20N3O5Br |
| Smiles | OC(COc(cc1)c(/C=N\NC(/C(/NC(c2ccccc2)=O)=C/c2ccccc2)=O)cc1Br)=O |
| InChI | InChI=1S/C25H20BrN3O5/c26-20-11-12-22(34-16-23(30)31)19(14-20)15-27-29-25(33)21(13-17-7-3-1-4-8-17)28-24(32)18-9-5-2-6-10-18/h1-15H,16H2,(H,28,32)(H,29,33)(H,30,31) |
| InChIK | XNMCDQCLWQPMGL-UHFFFAOYSA-N |
| TotalMolweight | 522.354 |
| Molweight | 522.354 |
| MonoisotopicMass | 521.058633 |
| CLogP | 4.6035 |
| CLogS | -6.093 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 367.16 |
| Relative PSA | 0.26324 |
| PolarSurfaceArea | 117.09 |
| Druglikeness | 4.5313 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetic acid | 2 - 2-[2-[(Z)-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetic acid
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