(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
Formula:C12H12O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid |
| MolecularFormula | C12H12O4 |
| Smiles | OC(/C=C/c(cc1)cc2c1OCCCO2)=O |
| InChI | InChI=1S/C12H12O4/c13-12(14)5-3-9-2-4-10-11(8-9)16-7-1-6-15-10/h2-5,8H,1,6-7H2,(H,13,14) |
| InChIK | LNFHNURJFPZCIX-UHFFFAOYSA-N |
| TotalMolweight | 220.223 |
| Molweight | 220.223 |
| MonoisotopicMass | 220.07356 |
| CLogP | 1.7947 |
| CLogS | -2.451 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 171.64 |
| Relative PSA | 0.26882 |
| PolarSurfaceArea | 55.76 |
| Druglikeness | -0.22636 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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