Geometry & MOs

Info

ID:	30687
PubChem CID:	841727
Reduced:	ClNSO2C11H16 (1)
Stoich.:	ABCD2E11F16 (1)
Weight, g/mol:	241.131408
ΔH_f, kcal/mol:	-89.35
Dipole, Da:	4.34
IP(EA), eV:	-10.0(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,3R,4S)-3-[[(2R)-butan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)Cl

DOS

IR

Vibrations