Geometry & MOs

Info

ID:	49993
PubChem CID:	11538631
Reduced:	SN2O7C17H26 (1)
Stoich.:	AB2C7D17E26 (1)
Weight, g/mol:	402.161329
ΔH_f, kcal/mol:	-244.78
Dipole, Da:	5.07
IP(EA), eV:	-9.9(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]acetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@H](C1=CC=CC=C1)[C@H](CCCOS(=O)(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations