Geometry & MOs

Info

ID:	217128
PubChem CID:	85087299
Reduced:	ClO2N4C16H19 (1)
Stoich.:	AB2C4D16E19 (1)
Weight, g/mol:	334.0052
ΔH_f, kcal/mol:	-36.8
Dipole, Da:	4.32
IP(EA), eV:	-9.25(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-acetyloxy-7-bromo-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl) acetate

Drug info:

PubChemData

Smile

C1C(CC(C1O)OCC2=CC=CC=C2)NC3=C(C(=NC=N3)Cl)N

DOS

IR

Vibrations