Geometry & MOs

Info

ID:	381028
PubChem CID:	134971653
Reduced:	SN2O2C18H21 (1)
Stoich.:	AB2C2D18E21 (1)
Weight, g/mol:	346.08097
ΔH_f, kcal/mol:	36.69
Dipole, Da:	7.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816000
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-(4-nitroanilino)butanedithioate

Drug info:

PubChemData

Smile

CCC(=[N+](CC)C1=CC=C(C=C1)[N+](=O)[O-])SCC2=CC=CC=C2

DOS

IR

Vibrations