Geometry & MOs

Info

ID:	314594
PubChem CID:	126622390
Reduced:	SN2O6C12H12 (1)
Stoich.:	AB2C6D12E12 (1)
Weight, g/mol:	569.07866
ΔH_f, kcal/mol:	-123.56
Dipole, Da:	2.61
IP(EA), eV:	-10.48(-2.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-bromopyridin-4-yl)-9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-amine

Drug info:

PubChemData

Smile

C1C=CCN(C1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations