Geometry & MOs

Info

ID:	444449
PubChem CID:	135262466
Reduced:	BrClN2O2H4C9 (1)
Stoich.:	ABC2D2E4F9 (1)
Weight, g/mol:	462.09166
ΔH_f, kcal/mol:	42.89
Dipole, Da:	3.28
IP(EA), eV:	-10.22(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(6-iodo-2-methylpyrimidin-4-yl)-5-methylindazol-6-yl]-1-methylcyclohexan-1-ol

Drug info:

PubChemData

Smile

C1=CC(=C(C2=C1N=CC(=C2)Cl)[N+](=O)[O-])Br

DOS

IR

Vibrations