4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanoic acid
Formula:C17H22N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanoic acid |
| MolecularFormula | C17H22N2O3 |
| Smiles | OC(CCC(N1CCN(C/C=C/c2ccccc2)CC1)=O)=O |
| InChI | InChI=1S/C17H22N2O3/c20-16(8-9-17(21)22)19-13-11-18(12-14-19)10-4-7-15-5-2-1-3-6-15/h1-7H,8-14H2,(H,21,22) |
| InChIK | VOYPZWCTJMAJRB-UHFFFAOYSA-N |
| TotalMolweight | 302.373 |
| Molweight | 302.373 |
| MonoisotopicMass | 302.163043 |
| CLogP | 0.8848 |
| CLogS | -1.513 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 245.03 |
| Relative PSA | 0.18887 |
| PolarSurfaceArea | 60.85 |
| Druglikeness | 6.4153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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