Geometry & MOs

Info

ID:	373377
PubChem CID:	131314382
Reduced:	BrNO3H8C10 (1)
Stoich.:	ABC3D8E10 (1)
Weight, g/mol:	231.071785
ΔH_f, kcal/mol:	-91.09
Dipole, Da:	1.94
IP(EA), eV:	-8.95(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-4-(7-methyl-1-benzothiophen-6-yl)butanenitrile

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C2=C(C=C1)OCC2=O)Br

DOS

IR

Vibrations