Geometry & MOs

Info

ID:	295084
PubChem CID:	117516141
Reduced:	BrNO2C16H24 (1)
Stoich.:	ABC2D16E24 (1)
Weight, g/mol:	342.11371
ΔH_f, kcal/mol:	-78.76
Dipole, Da:	2.64
IP(EA), eV:	-8.35(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-dimethoxy-3-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)CCCCN)Br)OC2CCCC2

DOS

IR

Vibrations