Geometry & MOs

Info

ID:	401107
PubChem CID:	135050191
Reduced:	NSO3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	339.04701
ΔH_f, kcal/mol:	-74.09
Dipole, Da:	3.17
IP(EA), eV:	-9.11(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,7S,8S,8aR)-8-bromo-3-phenyl-7-propyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-c][1,3]oxazin-5-one

Drug info:

PubChemData

Smile

CCCCN1C[C@H]([C@@H](C1)S(=O)(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations