4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid
Formula:C15H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid |
| MolecularFormula | C15H14N2O4 |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C\c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C15H14N2O4/c16-10-13(14(18)17-5-7-21-8-6-17)9-11-1-3-12(4-2-11)15(19)20/h1-4,9H,5-8H2,(H,19,20) |
| InChIK | CCCBJVOCLRYTEF-UHFFFAOYSA-N |
| TotalMolweight | 286.286 |
| Molweight | 286.286 |
| MonoisotopicMass | 286.095358 |
| CLogP | 1.0002 |
| CLogS | -1.981 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 223.37 |
| Relative PSA | 0.29677 |
| PolarSurfaceArea | 90.63 |
| Druglikeness | -0.60905 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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