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

MolecularFormula : C21H11N3O4ClF3

Smiles : N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1ccc(-c(cc2)ccc2Cl)o1

InChI : InChI=1S/C21H11ClF3N3O4/c22-14-3-1-12(2-4-14)19-8-6-16(32-19)9-13(11-26)20(29)27-18-7-5-15(28(30)31)10-17(18)21(23,24)25/h1-10H,(H,27,29)

InChIK : SJBCUDVQRHEMOY-UHFFFAOYSA-N

TotalMolweight : 461.782

Molweight : 461.782

MonoisotopicMass : 461.039018

CLogP : 4.4599

CLogS : -7.204

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 326.65

Relative PSA : 0.25284

PolarSurfaceArea : 111.85

Druglikeness : -12.928

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 1

StereoCon :