Geometry & MOs

Info

ID:	62910
PubChem CID:	26737591
Reduced:	ClF3O4N5C22H24 (1)
Stoich.:	AB3C4D5E22F24 (1)
Weight, g/mol:	488.166431
ΔH_f, kcal/mol:	-197.9
Dipole, Da:	20.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.197631
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)NCC[NH+]4CCOCC4)Cl)OC

DOS

IR

Vibrations