Geometry & MOs

Info

ID:	153173
PubChem CID:	56312325
Reduced:	SO4N6C22H26 (1)
Stoich.:	AB4C6D22E26 (1)
Weight, g/mol:	383.184506
ΔH_f, kcal/mol:	-38.73
Dipole, Da:	4.13
IP(EA), eV:	-8.65(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations