Geometry & MOs

Info

ID:	220929
PubChem CID:	85240540
Reduced:	NO2C19H21 (1)
Stoich.:	AB2C19D21 (1)
Weight, g/mol:	295.033686
ΔH_f, kcal/mol:	-29.7
Dipole, Da:	1.99
IP(EA), eV:	-8.23(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(6,7-dihydroxy-8-oxa-3-thiabicyclo[3.2.1]octan-2-yl)sulfanyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C2CC(CC3C2=C(C=C1)OC3)NCC4=CC=CC=C4

DOS

IR

Vibrations