Geometry & MOs

Info

ID:	356608
PubChem CID:	127291834
Reduced:	SN3O3C19H25 (1)
Stoich.:	AB3C3D19E25 (1)
Weight, g/mol:	313.179027
ΔH_f, kcal/mol:	-113.63
Dipole, Da:	3.34
IP(EA), eV:	-8.56(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-isoquinolin-4-ylmethanone

Drug info:

PubChemData

Smile

CC(C)(CN1CCN(CC1)C(=O)C23CCC(=O)N2C4=CC=CC=C4S3)O

DOS

IR

Vibrations