Geometry & MOs

Info

ID:	445410
PubChem CID:	135266922
Reduced:	SF3N8C12H15 (1)
Stoich.:	AB3C8D12E15 (1)
Weight, g/mol:	305.050194
ΔH_f, kcal/mol:	-47.08
Dipole, Da:	1.57
IP(EA), eV:	-8.73(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-2-[(2,3,6-triaminopyridin-4-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCN1C(=C(C=N1)CSC2=NC(=NC(=C2N=N)NC)N)C(F)(F)F

DOS

IR

Vibrations