(E)-3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
Formula:C20H17NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid |
| MolecularFormula | C20H17NO4 |
| Smiles | OC(/C=C/c1cccc(N(C(CC2Cc3ccccc3)=O)C2=O)c1)=O |
| InChI | InChI=1S/C20H17NO4/c22-18-13-16(11-14-5-2-1-3-6-14)20(25)21(18)17-8-4-7-15(12-17)9-10-19(23)24/h1-10,12,16H,11,13H2,(H,23,24)/t16-/m0/s1 |
| InChIK | JKKQCBJRXUMCQL-INIZCTEOSA-N |
| TotalMolweight | 335.358 |
| Molweight | 335.358 |
| MonoisotopicMass | 335.115759 |
| CLogP | 2.5437 |
| CLogS | -3.98 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 255.94 |
| Relative PSA | 0.2179 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 3.7578 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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