4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzoic acid
Formula:C20H19NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzoic acid |
| MolecularFormula | C20H19NO4 |
| Smiles | OC(c1ccc(/C=C/C(c(cc2)ccc2N2CCOCC2)=O)cc1)=O |
| InChI | InChI=1S/C20H19NO4/c22-19(10-3-15-1-4-17(5-2-15)20(23)24)16-6-8-18(9-7-16)21-11-13-25-14-12-21/h1-10H,11-14H2,(H,23,24) |
| InChIK | KTSYZPOIHJEWBV-UHFFFAOYSA-N |
| TotalMolweight | 337.374 |
| Molweight | 337.374 |
| MonoisotopicMass | 337.131409 |
| CLogP | 2.4579 |
| CLogS | -3.956 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 263.21 |
| Relative PSA | 0.20033 |
| PolarSurfaceArea | 66.84 |
| Druglikeness | 2.0729 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzoic acid | 2 - 4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off