Geometry & MOs

Info

ID:	6089
PubChem CID:	14440
Reduced:	NO8C23H29 (1)
Stoich.:	AB8C23D29 (1)
Weight, g/mol:	447.189317
ΔH_f, kcal/mol:	-249.18
Dipole, Da:	192.25
IP(EA), eV:	-7.51(-3.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-benzylphenoxy)ethyl-dimethylazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate

Drug info:

PubChemData

Smile

C[NH+](C)CCOC1=CC=CC=C1CC2=CC=CC=C2.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

DOS

IR

Vibrations