Geometry & MOs

Info

ID:	127370
PubChem CID:	51000627
Reduced:	S2O6N7C31H39 (1)
Stoich.:	A2B6C7D31E39 (1)
Weight, g/mol:	408.182923
ΔH_f, kcal/mol:	-171.86
Dipole, Da:	9.1
IP(EA), eV:	-8.72(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine

Drug info:

PubChemData

Smile

C1CN(CCC1N)CC2=CC(=CC=C2)C3=CC4=C(C(=C3)S(=O)(=O)NC5=C(SC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)OCC4

DOS

IR

Vibrations