Geometry & MOs

Info

ID:	370864
PubChem CID:	127341160
Reduced:	SO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	399.252192
ΔH_f, kcal/mol:	-19.37
Dipole, Da:	3.51
IP(EA), eV:	-8.66(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC(=C2C#N)NC(=O)CCN3CCC4=C(C3)C=C(C=C4)O

DOS

IR

Vibrations