Geometry & MOs

Info

ID:	329419
PubChem CID:	126736505
Reduced:	NO5C39H59 (1)
Stoich.:	AB5C39D59 (1)
Weight, g/mol:	448.089546
ΔH_f, kcal/mol:	-221.69
Dipole, Da:	7.45
IP(EA), eV:	-8.78(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-2-carboxy-2-(2-carboxyethylsulfanyl)ethyl]sulfanyl-3-sulfanylpropanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Drug info:

PubChemData

Smile

CCCCCCCCCC1=CC=CC=C1OC(=O)C=C.CC1(C2CCC1(C(C2)OC(=O)C=C)C)C.C=CN1CCCCCC1=O

DOS

IR

Vibrations