(E)-4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
Formula:C12H11N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C12H11N2O5Cl |
| Smiles | OC(/C=C/C(NNC(COc(cccc1)c1Cl)=O)=O)=O |
| InChI | InChI=1S/C12H11ClN2O5/c13-8-3-1-2-4-9(8)20-7-11(17)15-14-10(16)5-6-12(18)19/h1-6H,7H2,(H,14,16)(H,15,17)(H,18,19) |
| InChIK | AKEJTEYEFRQRNS-UHFFFAOYSA-N |
| TotalMolweight | 298.681 |
| Molweight | 298.681 |
| MonoisotopicMass | 298.03565 |
| CLogP | -0.265 |
| CLogS | -2.443 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 221.46 |
| Relative PSA | 0.38445 |
| PolarSurfaceArea | 104.73 |
| Druglikeness | 2.0302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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