(2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid
Formula:C12H12O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid is a drug-like molecule.
| MolName | (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid |
| MolecularFormula | C12H12O6 |
| Smiles | OC(C[C@@H](Cc(cc1)cc2c1OCO2)C(O)=O)=O |
| InChI | InChI=1S/C12H12O6/c13-11(14)5-8(12(15)16)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4,8H,3,5-6H2,(H,13,14)(H,15,16)/t8-/m1/s1 |
| InChIK | VXIGMHUBZXMCIU-MRVPVSSYSA-N |
| TotalMolweight | 252.221 |
| Molweight | 252.221 |
| MonoisotopicMass | 252.06339 |
| CLogP | 1.105 |
| CLogS | -2.48 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 181.74 |
| Relative PSA | 0.39771 |
| PolarSurfaceArea | 93.06 |
| Druglikeness | -0.83498 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
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1 - (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid | 2 - (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid
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