4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]benzoic acid
Molecular 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 : |