(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Molecular Formula : C20H12N3O4Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
MolName : (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide |
MolecularFormula : C20H12N3O4Cl |
Smiles : N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)ccc2Cl)o1 |
InChI : InChI=1S/C20H12ClN3O4/c21-15-3-1-13(2-4-15)19-10-9-18(28-19)11-14(12-22)20(25)23-16-5-7-17(8-6-16)24(26)27/h1-11H,(H,23,25) |
InChIK : JDBNIYLDUHTZBR-UHFFFAOYSA-N |
TotalMolweight : 393.785 |
Molweight : 393.785 |
MonoisotopicMass : 393.051634 |
CLogP : 3.6116 |
CLogS : -6.426 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 297.19 |
Relative PSA : 0.2779 |
PolarSurfaceArea : 111.85 |
Druglikeness : -5.7378 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |