Geometry & MOs

Info

ID:	135036
PubChem CID:	51802078
Reduced:	BrN3O3H19C27 (1)
Stoich.:	AB3C3D19E27 (1)
Weight, g/mol:	259.085795
ΔH_f, kcal/mol:	50.59
Dipole, Da:	23.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986430
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,3S)-1-(1-amino-2,2-dicyanoethenyl)-3-phenylcyclopropane-1,2-dicarbonitrile

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C=C(C3=CC=CC=C32)/C=C\4/C(=O)N=C(N(C4=O)C5=CC=C(C=C5)Br)[O-]

DOS

IR

Vibrations