Geometry & MOs

Info

ID:	313039
PubChem CID:	126610902
Reduced:	NC10H21 (1)
Stoich.:	AB10C21 (1)
Weight, g/mol:	521.144152
ΔH_f, kcal/mol:	-9.03
Dipole, Da:	1.7
IP(EA), eV:	-8.51(1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-chloro-5-(trifluoromethyl)phenyl]methyl (3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)C(C)(CC=C)N(C)C

DOS

IR

Vibrations