Geometry & MOs

Info

ID:	184717
PubChem CID:	77196396
Reduced:	O2N5C13H20 (1)
Stoich.:	A2B5C13D20 (1)
Weight, g/mol:	463.07945
ΔH_f, kcal/mol:	-24.68
Dipole, Da:	3.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799366
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-[1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate

Drug info:

PubChemData

Smile

CCN(CC)CCC1=NC2=[N+](C(=O)N(C(=O)C2=N1)C)C

DOS

IR

Vibrations