Geometry & MOs

Info

ID:	79883
PubChem CID:	49831028
Reduced:	ClSH3C4N4 (1)
Stoich.:	ABC3D4E4 (1)
Weight, g/mol:	397.115045
ΔH_f, kcal/mol:	85.44
Dipole, Da:	5.76
IP(EA), eV:	-8.82(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,6-difluorophenyl)-1-[4-(2-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]urea

Drug info:

PubChemData

Smile

C12=C(NN=C1N=C(S2)Cl)N

DOS

IR

Vibrations