Geometry & MOs

Info

ID:	86059
PubChem CID:	49881473
Reduced:	SBr2O2N4C18H18 (1)
Stoich.:	AB2C2D4E18F18 (1)
Weight, g/mol:	571.192312
ΔH_f, kcal/mol:	185.63
Dipole, Da:	2.9
IP(EA), eV:	-8.18(-7.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCCN.[Br-].[Br-]

DOS

IR

Vibrations