Geometry & MOs

Info

ID:	32048
PubChem CID:	4254262
Reduced:	N4C7H9 (1)
Stoich.:	A4B7C9 (1)
Weight, g/mol:	450.07903
ΔH_f, kcal/mol:	52.36
Dipole, Da:	4.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.980100
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromophenyl)-5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=[NH+]C(=C1C#N)N)N

DOS

IR

Vibrations