Geometry & MOs

Info

ID:	133425
PubChem CID:	51525284
Reduced:	SO2N3H21C22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	475.250929
ΔH_f, kcal/mol:	30.78
Dipole, Da:	7.08
IP(EA), eV:	-9.4(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(2-adamantyl)piperazin-4-ium-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)[C@H](C)NC(=O)C2=CC(=NC3=C2C(=NO3)C)C4=CC=CS4)C

DOS

IR

Vibrations