Geometry & MOs

Info

ID:	229182
PubChem CID:	87567135
Reduced:	SO3N5C33H33 (1)
Stoich.:	AB3C5D33E33 (1)
Weight, g/mol:	324.178418
ΔH_f, kcal/mol:	21.67
Dipole, Da:	7.18
IP(EA), eV:	-8.6(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-butoxybutanedioic acid;2-(2-hydroxypropoxy)propan-1-ol

Drug info:

PubChemData

Smile

CCCN1CCN(CC1)C2=C(C(=O)C2=O)C3=C(C=CC(=C3)NC(=O)C4=C(C=CS4)NCC5=CC=NC6=CC=CC=C56)C

DOS

IR

Vibrations