Geometry & MOs

Info

ID:	332634
PubChem CID:	127250920
Reduced:	ClSO3N5H16C17 (1)
Stoich.:	ABC3D5E16F17 (1)
Weight, g/mol:	400.164774
ΔH_f, kcal/mol:	5.24
Dipole, Da:	3.44
IP(EA), eV:	-9.65(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

Drug info:

PubChemData

Smile

CC1=NC(=NO1)C2=CN=CN=C2C3CCN(C3)S(=O)(=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations