Geometry & MOs

Info

ID:	307531
PubChem CID:	125307380
Reduced:	O4N5C12H13 (1)
Stoich.:	A4B5C12D13 (1)
Weight, g/mol:	413.147452
ΔH_f, kcal/mol:	-64.35
Dipole, Da:	7.35
IP(EA), eV:	-10.33(-2.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,4aR,6R,7S,8S,8aR)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

Drug info:

PubChemData

Smile

C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C3=NC(=NC(=O)C3=NC2=O)N

DOS

IR

Vibrations