Geometry & MOs

Info

ID:	36618
PubChem CID:	8009918
Reduced:	SO3N4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	363.140533
ΔH_f, kcal/mol:	-64.63
Dipole, Da:	8.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.996624
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C)C(=O)NC[C@H](C3=CC=CO3)[NH+]4CCCC4

DOS

IR

Vibrations