Geometry & MOs

Info

ID:	37653
PubChem CID:	8022851
Reduced:	O2N5C22H25 (1)
Stoich.:	A2B5C22D25 (1)
Weight, g/mol:	402.088557
ΔH_f, kcal/mol:	12.1
Dipole, Da:	5.18
IP(EA), eV:	-9.1(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5R)-2-[3-[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N2C(=NN=N2)C3(CCCCC3)NC4=CC=CC(=C4)C(=O)O

DOS

IR

Vibrations