Geometry & MOs

Info

ID:	57526
PubChem CID:	22402302
Reduced:	O7C25H27 (1)
Stoich.:	A7B25C27 (1)
Weight, g/mol:	506.220557
ΔH_f, kcal/mol:	-206.48
Dipole, Da:	4.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777442
Charge, e:	0

Chem-info

IUPAC name:

5-(benzylamino)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C2COC(=O)C2=C(C(=C1COCC3=CC=C(C=C3)OC)C/C=C(/C)\CCC(=O)[O-])O

DOS

IR

Vibrations