Geometry & MOs

Info

ID:	374126
PubChem CID:	131324005
Reduced:	BrNOC11H12 (1)
Stoich.:	ABCD11E12 (1)
Weight, g/mol:	229.088498
ΔH_f, kcal/mol:	-17.15
Dipole, Da:	2.46
IP(EA), eV:	-9.03(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4,4-dioxo-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]thiazepin-2-yl)ethanamine

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)CCC#N)O)Br

DOS

IR

Vibrations