4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrrolidin-1-yl]benzoate
Formula:C24H25N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrrolidin-1-yl]benzoate is a drug-like molecule.
| MolName | 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrrolidin-1-yl]benzoate |
| MolecularFormula | C24H25N3O4 |
| Smiles | [O-]C(c(cc1)ccc1N(C(CC1N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)C1=O)=O |
| InChI | InChI=1S/C24H25N3O4/c28-22-17-21(23(29)27(22)20-10-8-19(9-11-20)24(30)31)26-15-13-25(14-16-26)12-4-7-18-5-2-1-3-6-18/h1-11,21H,12-17H2,(H,30,31)/t21-/m0/s1 |
| InChIK | WSZCJFBUDYTMJR-NRFANRHFSA-N |
| TotalMolweight | 419.48 |
| Molweight | 419.48 |
| MonoisotopicMass | 419.184507 |
| CLogP | -1.6683 |
| CLogS | -2.955 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 333.3 |
| Relative PSA | 0.23429 |
| PolarSurfaceArea | 85.19 |
| Druglikeness | 4.7395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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