Geometry & MOs

Info

ID:	311204
PubChem CID:	126589897
Reduced:	S2N3O7C39H51 (1)
Stoich.:	A2B3C7D39E51 (1)
Weight, g/mol:	419.257277
ΔH_f, kcal/mol:	-216.47
Dipole, Da:	5.92
IP(EA), eV:	-8.26(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CCSSC(C)(C)CN(CCOCCOCCOC)C1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC

DOS

IR

Vibrations