Geometry & MOs

Info

ID:	174713
PubChem CID:	75806488
Reduced:	SO3N5C16H16 (1)
Stoich.:	AB3C5D16E16 (1)
Weight, g/mol:	435.102862
ΔH_f, kcal/mol:	-23.95
Dipole, Da:	3.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897163
Charge, e:	-1

Chem-info

IUPAC name:

5-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(furan-2-ylmethyl)-2,6-dioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-olate

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)N=C(CCC2C(=O)NC3=CC=CC=C3C(=O)N2)[O-]

DOS

IR

Vibrations