Geometry & MOs

Info

ID:	37114
PubChem CID:	8017046
Reduced:	BrFO2N4H13C15 (1)
Stoich.:	ABC2D4E13F15 (1)
Weight, g/mol:	360.02219
ΔH_f, kcal/mol:	8.14
Dipole, Da:	4.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756115
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R,6R)-2-amino-6-(3-bromophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

Drug info:

PubChemData

Smile

COC1([C@@]2([C@@H]([C@@]2(C(=[NH+]1)N)C#N)C3=CC(=C(C=C3)F)Br)C#N)OC

DOS

IR

Vibrations