Geometry & MOs

Info

ID:	266817
PubChem CID:	103579596
Reduced:	BrClN2H6C12 (1)
Stoich.:	ABC2D6E12 (1)
Weight, g/mol:	333.033477
ΔH_f, kcal/mol:	84.37
Dipole, Da:	2.98
IP(EA), eV:	-9.88(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Br)Cl)C2=NC=C(C=C2)C#N

DOS

IR

Vibrations