(Z)-2-benzylbut-2-enedioic acid
Formula:C11H10O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-benzylbut-2-enedioic acid is a drug-like molecule.
| MolName | (Z)-2-benzylbut-2-enedioic acid |
| MolecularFormula | C11H10O4 |
| Smiles | OC(/C=C(/Cc1ccccc1)\C(O)=O)=O |
| InChI | InChI=1S/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15) |
| InChIK | PGHYAIXOPQQRJA-UHFFFAOYSA-N |
| TotalMolweight | 206.196 |
| Molweight | 206.196 |
| MonoisotopicMass | 206.05791 |
| CLogP | 1.1295 |
| CLogS | -1.505 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 159.93 |
| Relative PSA | 0.32689 |
| PolarSurfaceArea | 74.6 |
| Druglikeness | 0.19578 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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