Geometry & MOs

Info

ID:	141130
PubChem CID:	52820980
Reduced:	SF3O3H13C15 (1)
Stoich.:	AB3C3D13E15 (1)
Weight, g/mol:	374.210661
ΔH_f, kcal/mol:	-247.75
Dipole, Da:	4.05
IP(EA), eV:	-8.86(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-benzylpiperazin-1-yl)ethyl]isoquinoline-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OS(=O)(=O)C2=CC(=C(C=C2)C)C(F)(F)F

DOS

IR

Vibrations