Geometry & MOs

Info

ID:	424119
PubChem CID:	135121396
Reduced:	NPO8C21H43 (1)
Stoich.:	ABC8D21E43 (1)
Weight, g/mol:	295.963156
ΔH_f, kcal/mol:	-453.61
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751615
Charge, e:	0

Chem-info

IUPAC name:

barium(2+);heptanedioate

Drug info:

PubChemData

Smile

CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC

DOS

IR

Vibrations