Geometry & MOs

Info

ID:	18456
PubChem CID:	541190
Reduced:	SF3N6H9C13 (1)
Stoich.:	AB3C6D9E13 (1)
Weight, g/mol:	338.05615
ΔH_f, kcal/mol:	-53.53
Dipole, Da:	2.83
IP(EA), eV:	-8.74(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[3-(trifluoromethyl)phenyl]sulfanylpteridine-2,4-diamine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)SC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(F)(F)F

DOS

IR

Vibrations