Geometry & MOs

Info

ID:	37113
PubChem CID:	8017044
Reduced:	Cl2O2N4H13C15 (1)
Stoich.:	A2B2C4D13E15 (1)
Weight, g/mol:	379.02059
ΔH_f, kcal/mol:	33.56
Dipole, Da:	7.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756426
Charge, e:	1

Chem-info

IUPAC name:

(1S,5R,6R)-2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dimethoxy-3-azoniabicyclo[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=C(C=CC=C3Cl)Cl)C#N)OC

DOS

IR

Vibrations