Geometry & MOs

Info

ID:	408045
PubChem CID:	135080800
Reduced:	OVN8H24C32 (1)
Stoich.:	ABC8D24E32 (1)
Weight, g/mol:	243.012077
ΔH_f, kcal/mol:	294.91
Dipole, Da:	14.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.933676
Charge, e:	0

Chem-info

IUPAC name:

1-[(E)-2-chloro-2-ethylsulfanylethenyl]-4-nitrobenzene

Drug info:

PubChemData

Smile

CC1(C2=NC3=C4C=CC=CC4=C([N-]3)N=C5C6=CC=CC=C6C(=N5)N=C7C8=CC=CC=C8C(=NC(=N2)C1(C)C)[N-]7)C.O=[V+2]

DOS

IR

Vibrations