Geometry & MOs

Info

ID:	328218
PubChem CID:	126697713
Reduced:	ClF3N3O3C21H21 (1)
Stoich.:	AB3C3D3E21F21 (1)
Weight, g/mol:	483.1169
ΔH_f, kcal/mol:	-235.63
Dipole, Da:	0.24
IP(EA), eV:	-8.82(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)N)C(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations