Geometry & MOs

Info

ID:	414667
PubChem CID:	135087626
Reduced:	ClN2O4C19H25 (1)
Stoich.:	AB2C4D19E25 (1)
Weight, g/mol:	321.114713
ΔH_f, kcal/mol:	-167.03
Dipole, Da:	1.59
IP(EA), eV:	-9.49(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzonitrile

Drug info:

PubChemData

Smile

COCC(=O)N1CCC2(CC1)CN(C(=O)CCO2)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations