Geometry & MOs

Info

ID:	151872
PubChem CID:	56310695
Reduced:	SN3O4C22H29 (1)
Stoich.:	AB3C4D22E29 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	-116.55
Dipole, Da:	6.17
IP(EA), eV:	-8.48(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC(=CC=C2)S(=O)(=O)N(C)C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations