3-[5-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
Molecular Formula : C19H16N2O5 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |3-[5-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.
MolName : 3-[5-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]furan-2-yl]benzoic acid |
MolecularFormula : C19H16N2O5 |
Smiles : N#C/C(/C(N1CCOCC1)=O)=C\c1ccc(-c2cccc(C(O)=O)c2)o1 |
InChI : InChI=1S/C19H16N2O5/c20-12-15(18(22)21-6-8-25-9-7-21)11-16-4-5-17(26-16)13-2-1-3-14(10-13)19(23)24/h1-5,10-11H,6-9H2,(H,23,24) |
InChIK : WXCXGKBUPABOKQ-UHFFFAOYSA-N |
TotalMolweight : 352.345 |
Molweight : 352.345 |
MonoisotopicMass : 352.105923 |
CLogP : 1.9391 |
CLogS : -3.441 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 272.82 |
Relative PSA : 0.2947 |
PolarSurfaceArea : 103.77 |
Druglikeness : 0.2425 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.57692 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |