Geometry & MOs

Info

ID:	165856
PubChem CID:	74605391
Reduced:	O2S2N4H23C26 (1)
Stoich.:	A2B2C4D23E26 (1)
Weight, g/mol:	475.20063
ΔH_f, kcal/mol:	91.62
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.933642
Charge, e:	0

Chem-info

IUPAC name:

1-O-tert-butyl 2-O-[3-(4-fluorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] pyrrolidine-1,2-dicarboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=[N+]2C(=S)NC(N(C2=S)CC3=CC=CC=C3)C4=CC=CO4)C5=CC=CO5

DOS

IR

Vibrations