Geometry & MOs

Info

ID:	356792
PubChem CID:	127292332
Reduced:	SO2N3C16H27 (1)
Stoich.:	AB2C3D16E27 (1)
Weight, g/mol:	274.168128
ΔH_f, kcal/mol:	-93.24
Dipole, Da:	3.62
IP(EA), eV:	-9.06(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-N-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(C)N(C)C(=O)NCCOC2CCCC2

DOS

IR

Vibrations