Geometry & MOs

Info

ID:	84313
PubChem CID:	49865685
Reduced:	BrPO4C42H54 (1)
Stoich.:	ABC4D42E54 (1)
Weight, g/mol:	349.192294
ΔH_f, kcal/mol:	-121.14
Dipole, Da:	13.27
IP(EA), eV:	-7.1(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R,2R,3R)-2-hydroxy-3-(octylsulfonylamino)cyclohexyl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

DOS

IR

Vibrations