Geometry & MOs

Info

ID:	335016
PubChem CID:	127253822
Reduced:	NO6H23C24 (1)
Stoich.:	AB6C23D24 (1)
Weight, g/mol:	497.198442
ΔH_f, kcal/mol:	-153.27
Dipole, Da:	3.42
IP(EA), eV:	-8.82(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-6,7-dimethoxy-N-methyl-2-[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=O)C2=C(O1)C(=C(O2)C3=CC=C(C=C3)OC)CC(=O)NCCCC4=CC=CO4

DOS

IR

Vibrations