4-[(E)-1-cyano-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]benzoic acid
Molecular Formula : C20H12NO3F | Mutagenic : high | Tumorigenic : high | Reproductive Effective : low |4-[(E)-1-cyano-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]benzoic acid is a drug-like molecule.
MolName : 4-[(E)-1-cyano-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]benzoic acid |
MolecularFormula : C20H12NO3F |
Smiles : N#C/C(/c(cc1)ccc1C(O)=O)=C/c1ccc(-c(cc2)ccc2F)o1 |
InChI : InChI=1S/C20H12FNO3/c21-17-7-5-14(6-8-17)19-10-9-18(25-19)11-16(12-22)13-1-3-15(4-2-13)20(23)24/h1-11H,(H,23,24) |
InChIK : BMDUBYPKOFLHNV-UHFFFAOYSA-N |
TotalMolweight : 333.317 |
Molweight : 333.317 |
MonoisotopicMass : 333.080122 |
CLogP : 3.8574 |
CLogS : -5.416 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 259.34 |
Relative PSA : 0.20749 |
PolarSurfaceArea : 74.23 |
Druglikeness : -4.7795 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |