Geometry & MOs

Info

ID:	83955
PubChem CID:	49862834
Reduced:	ClN3O4H20C21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	435.140591
ΔH_f, kcal/mol:	-47.75
Dipole, Da:	3.94
IP(EA), eV:	-8.91(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1R,2R,6S,7S)-1,7-dimethyl-3,5-dioxo-9-propanoyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=NN1C/C(=N/O)/C2=CC=C(C=C2)OC)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations