Geometry & MOs

Info

ID:	218404
PubChem CID:	85089393
Reduced:	ClN2O3C9H12 (2)
Stoich.:	AB2C3D9E12 (2)
Weight, g/mol:	463.240639
ΔH_f, kcal/mol:	-180.85
Dipole, Da:	2.36
IP(EA), eV:	-9.03(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylbutyl 6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(=NC(=O)OC(C)(C)C)NC1=CC(=C(C=C1C(=O)O)N(CCCl)CCCl)[N+](=O)[O-]

DOS

IR

Vibrations