Geometry & MOs

Info

ID:	228323
PubChem CID:	87563944
Reduced:	N3O3C7H12 (1)
Stoich.:	A3B3C7D12 (1)
Weight, g/mol:	260.015956
ΔH_f, kcal/mol:	-79.83
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.924469
Charge, e:	0

Chem-info

IUPAC name:

1-chloro-4-[1-(4-chlorophenyl)prop-2-ynyl]benzene

Drug info:

PubChemData

Smile

CC(C)[C@H](/C(=C/[N+]#N)/O)NC(=O)O

DOS

IR

Vibrations