Geometry & MOs

Info

ID:	49331
PubChem CID:	11532863
Reduced:	SCl2O2F3N5H14C16 (1)
Stoich.:	AB2C2D3E5F14G16 (1)
Weight, g/mol:	468.152158
ΔH_f, kcal/mol:	-133.38
Dipole, Da:	3.26
IP(EA), eV:	-9.34(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CS(=O)(=O)N(CC1CC1)C2=C(N(N=C2C#N)C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)N

DOS

IR

Vibrations