Geometry & MOs

Info

ID:	192939
PubChem CID:	78326413
Reduced:	SO2N4F6H15C19 (1)
Stoich.:	AB2C4D6E15F19 (1)
Weight, g/mol:	604.215591
ΔH_f, kcal/mol:	-319.01
Dipole, Da:	5.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023759
Charge, e:	0

Chem-info

IUPAC name:

[3,4,5-triacetyloxy-6-[[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C3C(C(=O)NC2=O)C(NC(=[NH+]3)C4=CC=CS4)(C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations