Geometry & MOs

Info

ID:	146792
PubChem CID:	53751885
Reduced:	P2C5O11H12 (1)
Stoich.:	A2B5C11D12 (1)
Weight, g/mol:	468.147228
ΔH_f, kcal/mol:	-583.08
Dipole, Da:	4.65
IP(EA), eV:	-10.66(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[5-amino-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]oxadiazol-3-ium-4-yl]-cycloheptylmethanone

Drug info:

PubChemData

Smile

C([C@]([C@H]([C@](C=O)(O)P(=O)(O)O)O)(O)P(=O)(O)O)O

DOS

IR

Vibrations