Geometry & MOs

Info

ID:	152078
PubChem CID:	56310930
Reduced:	SN4O5C21H26 (1)
Stoich.:	AB4C5D21E26 (1)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	-158.63
Dipole, Da:	4.68
IP(EA), eV:	-8.76(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(3-cyanophenyl)methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations