(E)-3-[3-[3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
Formula:C20H16NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-[3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-[3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid |
| MolecularFormula | C20H16NO4Cl |
| Smiles | OC(/C=C/c1cccc(N(C(CC2Cc(cc3)ccc3Cl)=O)C2=O)c1)=O |
| InChI | InChI=1S/C20H16ClNO4/c21-16-7-4-14(5-8-16)10-15-12-18(23)22(20(15)26)17-3-1-2-13(11-17)6-9-19(24)25/h1-9,11,15H,10,12H2,(H,24,25)/t15-/m0/s1 |
| InChIK | ZRFQNSLAAOXRMF-HNNXBMFYSA-N |
| TotalMolweight | 369.803 |
| Molweight | 369.803 |
| MonoisotopicMass | 369.076786 |
| CLogP | 3.1497 |
| CLogS | -4.716 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 271.36 |
| Relative PSA | 0.20552 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 3.8147 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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1 - (E)-3-[3-[3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid | 2 - (E)-3-[3-[3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
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