Geometry & MOs

Info

ID:	144252
PubChem CID:	53338510
Reduced:	NOC23H30 (1)
Stoich.:	ABC23D30 (1)
Weight, g/mol:	381.135842
ΔH_f, kcal/mol:	63.73
Dipole, Da:	2.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750729
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

CCCC[N+](C)(C)CCC#CC(C1=CC=CC=C1)(C2=CC=CC=C2)O

DOS

IR

Vibrations