Geometry & MOs

Info

ID:	182020
PubChem CID:	76829247
Reduced:	ON4C9H10 (2)
Stoich.:	AB4C9D10 (2)
Weight, g/mol:	384.161997
ΔH_f, kcal/mol:	80.35
Dipole, Da:	3.9
IP(EA), eV:	-9.64(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene

Drug info:

PubChemData

Smile

CCC1CN(CC1C2=NN=C3N2C4C=CN=C4N=C3)C(=O)NCC5=COC=N5

DOS

IR

Vibrations