Geometry & MOs

Info

ID:	85926
PubChem CID:	49880295
Reduced:	ClN4O5H16C17 (1)
Stoich.:	AB4C5D16E17 (1)
Weight, g/mol:	240.12675
ΔH_f, kcal/mol:	-6.11
Dipole, Da:	10.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750363
Charge, e:	-1

Chem-info

IUPAC name:

N-cyclohexyl-4,6-dimethylpyrimidin-2-amine;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[N+](=O)[O-])NC2=NC=NC3=CC(=C(C=C32)OC)OC.[Cl-]

DOS

IR

Vibrations