(E)-4-(3-cyanoanilino)-4-oxobut-2-enoate
Formula:C11H7N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3-cyanoanilino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(3-cyanoanilino)-4-oxobut-2-enoate |
| MolecularFormula | C11H7N2O3 |
| Smiles | N#Cc1cccc(NC(/C=C/C([O-])=O)=O)c1 |
| InChI | InChI=1S/C11H8N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-6H,(H,13,14)(H,15,16)/p-1 |
| InChIK | RPDCJBAOYBEESZ-UHFFFAOYSA-M |
| TotalMolweight | 215.188 |
| Molweight | 215.188 |
| MonoisotopicMass | 215.045668 |
| CLogP | -1.4968 |
| CLogS | -2.518 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 175.96 |
| Relative PSA | 0.37156 |
| PolarSurfaceArea | 93.02 |
| Druglikeness | -4.4171 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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