Geometry & MOs

Info

ID:	296509
PubChem CID:	117580574
Reduced:	BrNO3C14H22 (1)
Stoich.:	ABC3D14E22 (1)
Weight, g/mol:	251.098
ΔH_f, kcal/mol:	-133.73
Dipole, Da:	3.94
IP(EA), eV:	-8.37(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-benzothiophen-3-ylmethylamino)butane-1,4-diol

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=C1OC)NC(CCO)CO)C)Br)C

DOS

IR

Vibrations