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MolName : (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide

MolecularFormula : C21H11N4O6F3

Smiles : N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1

InChI : InChI=1S/C21H11F3N4O6/c22-21(23,24)17-10-15(28(32)33)5-7-18(17)26-20(29)13(11-25)9-16-6-8-19(34-16)12-1-3-14(4-2-12)27(30)31/h1-10H,(H,26,29)

InChIK : NEGUAUXZMADZDI-UHFFFAOYSA-N

TotalMolweight : 472.334

Molweight : 472.334

MonoisotopicMass : 472.06307

CLogP : 2.9323

CLogS : -6.928

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 334.9

Relative PSA : 0.33744

PolarSurfaceArea : 157.67

Druglikeness : -12.993

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.55882

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 3

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 2

StereoCon :