Geometry & MOs

Info

ID:	187352
PubChem CID:	77562629
Reduced:	FN4O4C30H36 (1)
Stoich.:	AB4C4D30E36 (1)
Weight, g/mol:	423.098788
ΔH_f, kcal/mol:	-117.14
Dipole, Da:	6.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758690
Charge, e:	0

Chem-info

IUPAC name:

1-[4,5-diacetyl-3,4,5-trihydroxy-6-[(2-methyl-1,3-benzoxazol-4-yl)oxy]thian-3-yl]ethanone

Drug info:

PubChemData

Smile

CC1CN(CC[N+]1(C(=O)O)C(C)(C)C)CC2=CC=C(C=C2)N(C)C(=O)C3=CN=C(C=C3)OC4=CC(=CC=C4)F

DOS

IR

Vibrations