(E)-4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
Formula:C12H11N2O5Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C12H11N2O5Br |
| Smiles | OC(/C=C/C(NNC(COc(cc1)ccc1Br)=O)=O)=O |
| InChI | InChI=1S/C12H11BrN2O5/c13-8-1-3-9(4-2-8)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 | MQBINAYMLCERPM-UHFFFAOYSA-N |
| TotalMolweight | 343.132 |
| Molweight | 343.132 |
| MonoisotopicMass | 341.985134 |
| CLogP | -0.1458 |
| CLogS | -2.541 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 224.67 |
| Relative PSA | 0.37896 |
| PolarSurfaceArea | 104.73 |
| Druglikeness | 0.18101 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| 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 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off