Geometry & MOs

Info

ID:	334851
PubChem CID:	127253657
Reduced:	ClN3O6C25H26 (1)
Stoich.:	AB3C6D25E26 (1)
Weight, g/mol:	423.179421
ΔH_f, kcal/mol:	-184.91
Dipole, Da:	3.27
IP(EA), eV:	-8.88(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCNC(=O)NC4=CC=CC=C4

DOS

IR

Vibrations