Geometry & MOs

Info

ID:	37115
PubChem CID:	8017053
Reduced:	BrO2N4H13C15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	328.104579
ΔH_f, kcal/mol:	59.21
Dipole, Da:	7.18
IP(EA), eV:	-9.85(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1([C@@]2([C@@H]([C@@]2(C(=N1)N)C#N)C3=CC(=CC=C3)Br)C#N)OC

DOS

IR

Vibrations