5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C22H26N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C22H26N2O5 |
| Smiles | OCC(C(C1C(N2C3CCCCC3)=O)C2=O)(C(O)=O)NC1/C=C/c1ccccc1 |
| InChI | InChI=1S/C22H26N2O5/c25-13-22(21(28)29)18-17(16(23-22)12-11-14-7-3-1-4-8-14)19(26)24(20(18)27)15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15-18,23,25H,2,5-6,9-10,13H2,(H,28,29)/b12-11+ |
| InChIK | LBUSZMMYZZPMJP-VAWYXSNFSA-N |
| TotalMolweight | 398.457 |
| Molweight | 398.457 |
| MonoisotopicMass | 398.184173 |
| CLogP | -1.1874 |
| CLogS | -3.055 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 289.94 |
| Relative PSA | 0.27706 |
| PolarSurfaceArea | 106.94 |
| Druglikeness | -1.7064 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
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