Geometry & MOs

Info

ID:	37047
PubChem CID:	8016396
Reduced:	ON2C22H31 (1)
Stoich.:	AB2C22D31 (1)
Weight, g/mol:	384.168522
ΔH_f, kcal/mol:	-10.55
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.071871
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)OCC[NH+]2CCCC[C@H]2C3=CN=CC=C3)C(C)C

DOS

IR

Vibrations