Geometry & MOs

Info

ID:	327312
PubChem CID:	126689495
Reduced:	N2S2O10C25H32 (1)
Stoich.:	A2B2C10D25E32 (1)
Weight, g/mol:	390.117081
ΔH_f, kcal/mol:	-391.25
Dipole, Da:	4.7
IP(EA), eV:	-9.13(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-but-3-ynyl-5-(2-carboxyethylsulfanylmethyl)-2-methyl-1,3-dioxan-5-yl]methylsulfanyl]propanoic acid

Drug info:

PubChemData

Smile

CC1(OCC(C(O1)(N2C(=O)CCC2=O)N3C(=O)CCC3=O)(CSCCC(=O)O)CSCCC(=O)O)CCC#C

DOS

IR

Vibrations