Geometry & MOs

Info

ID:	318971
PubChem CID:	126653996
Reduced:	BrFSN3O3C14H19 (1)
Stoich.:	ABCD3E3F14G19 (1)
Weight, g/mol:	399.05938
ΔH_f, kcal/mol:	-179.76
Dipole, Da:	4.72
IP(EA), eV:	-9.11(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[(6-bromo-5-fluoropyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(N=C(S1)NC(=O)[C@@H]2C[C@H](CN2C(=O)OC(C)(C)C)F)Br

DOS

IR

Vibrations