Geometry & MOs

Info

ID:	227939
PubChem CID:	87563096
Reduced:	F2O3N6C22H24 (1)
Stoich.:	A2B3C6D22E24 (1)
Weight, g/mol:	678.053878
ΔH_f, kcal/mol:	-132.9
Dipole, Da:	2.06
IP(EA), eV:	-8.43(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[[2-chloro-6-methylsulfanyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide

Drug info:

PubChemData

Smile

C1CN(CCC1CNCC(F)F)C2=NC(=NC3=C2OC=C3)NC4=CC5=C(C=C4)OCC(=O)N5

DOS

IR

Vibrations