Geometry & MOs

Info

ID:	392083
PubChem CID:	135012688
Reduced:	N2C19H21 (1)
Stoich.:	A2B19C21 (1)
Weight, g/mol:	357.118793
ΔH_f, kcal/mol:	91.87
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780606
Charge, e:	0

Chem-info

IUPAC name:

benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([N@+]1(C)CC2=CC=CC=C2)C#N)C3=CC=CC=C3

DOS

IR

Vibrations