Geometry & MOs

Info

ID:	334383
PubChem CID:	127252935
Reduced:	N5O6C27H31 (1)
Stoich.:	A5B6C27D31 (1)
Weight, g/mol:	423.179421
ΔH_f, kcal/mol:	-130.98
Dipole, Da:	10.46
IP(EA), eV:	-8.71(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=NN1)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations