Geometry & MOs

Info

ID:	295166
PubChem CID:	117519599
Reduced:	BrNO5C14H18 (1)
Stoich.:	ABC5D14E18 (1)
Weight, g/mol:	360.070131
ΔH_f, kcal/mol:	-175.93
Dipole, Da:	7.89
IP(EA), eV:	-8.91(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2,3-bis(methylsulfonyl)phenyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1OC)C2CC(CN2)C(=O)O)OC)Br

DOS

IR

Vibrations