Geometry & MOs

Info

ID:	335031
PubChem CID:	127253837
Reduced:	N4O5C28H40 (1)
Stoich.:	A4B5C28D40 (1)
Weight, g/mol:	483.182792
ΔH_f, kcal/mol:	-203.44
Dipole, Da:	5.35
IP(EA), eV:	-8.49(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)CCCN3C(=O)[C@@H]4CC5=CC(=C(C=C5CN4C3=O)OC)OC

DOS

IR

Vibrations