Geometry & MOs

Info

ID:	228175
PubChem CID:	87563597
Reduced:	PO10C40H77 (1)
Stoich.:	AB10C40D77 (1)
Weight, g/mol:	451.167811
ΔH_f, kcal/mol:	-633.32
Dipole, Da:	3.49
IP(EA), eV:	-9.59(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[3-(hydroxymethyl)phenyl]-1,3-benzothiazol-2-yl]urea

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)C(C(=O)CCCCCCC/C=C\CCCCCCCC)OC(C(CO)O)P(=O)(O)O

DOS

IR

Vibrations