(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
Formula:C11H7NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid |
| MolecularFormula | C11H7NO4 |
| Smiles | N#C/C(/C(O)=O)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C11H7NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H,13,14) |
| InChIK | LJKHUTHWDPAAIA-UHFFFAOYSA-N |
| TotalMolweight | 217.18 |
| Molweight | 217.18 |
| MonoisotopicMass | 217.037509 |
| CLogP | 1.4373 |
| CLogS | -2.982 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 164.04 |
| Relative PSA | 0.36394 |
| PolarSurfaceArea | 79.55 |
| Druglikeness | -3.8835 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid | 2 - (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
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