Geometry & MOs

Info

ID:	30519
PubChem CID:	841443
Reduced:	BrON3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	301.167794
ΔH_f, kcal/mol:	16.55
Dipole, Da:	4.69
IP(EA), eV:	-9.57(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,6R)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=NN1C)CNC(=O)C2=CC(=CC=C2)Br

DOS

IR

Vibrations