(E)-4-[benzyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
Formula:C21H17N2O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[benzyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[benzyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C21H17N2O5F |
| Smiles | OC(/C=C/C(N(Cc1ccccc1)C(CC(N1c(cc2)ccc2F)=O)C1=O)=O)=O |
| InChI | InChI=1S/C21H17FN2O5/c22-15-6-8-16(9-7-15)24-19(26)12-17(21(24)29)23(18(25)10-11-20(27)28)13-14-4-2-1-3-5-14/h1-11,17H,12-13H2,(H,27,28)/t17-/m1/s1 |
| InChIK | LRYKGSVLPVTPSC-QGZVFWFLSA-N |
| TotalMolweight | 396.373 |
| Molweight | 396.373 |
| MonoisotopicMass | 396.112151 |
| CLogP | 1.3422 |
| CLogS | -3.239 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 290.34 |
| Relative PSA | 0.24923 |
| PolarSurfaceArea | 94.99 |
| Druglikeness | 3.3175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-4-[benzyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[benzyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
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