Geometry & MOs

Info

ID:	421754
PubChem CID:	135116543
Reduced:	NO5C17H25 (1)
Stoich.:	AB5C17D25 (1)
Weight, g/mol:	430.174724
ΔH_f, kcal/mol:	-206.68
Dipole, Da:	5.2
IP(EA), eV:	-8.27(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6R,7R)-6-[[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane

Drug info:

PubChemData

Smile

CC(C)OC1=CC=C(C=C1)OCCN2CC[C@@H]([C@H](C2)C(=O)O)O

DOS

IR

Vibrations