Geometry & MOs

Info

ID:	134217
PubChem CID:	51663485
Reduced:	NO5H22C25 (1)
Stoich.:	AB5C22D25 (1)
Weight, g/mol:	274.144319
ΔH_f, kcal/mol:	-72.53
Dipole, Da:	5.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796806
Charge, e:	-1

Chem-info

IUPAC name:

(3R,4S)-1-oxo-3-propan-2-yl-2-propyl-3,4-dihydroisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)[C@@H]([C@H](N(C2=O)CC3=CC=CC=C3)C4=CC=CC=C4)C(=O)[O-])OC

DOS

IR

Vibrations