Geometry & MOs

Info

ID:	184285
PubChem CID:	77139703
Reduced:	ClF3O6N7H31C33 (1)
Stoich.:	AB3C6D7E31F33 (1)
Weight, g/mol:	477.0347
ΔH_f, kcal/mol:	-301.2
Dipole, Da:	18.34
IP(EA), eV:	-8.59(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(4-bromo-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]propane-1,2-diol;oxalic acid

Drug info:

PubChemData

Smile

CC1=CC(=O)OC2=CC(=O)C(=CNNC(=O)CN3CCN(CC3)CC(=O)NC4=CC=C(C=C4)NC(=O)NC5=CC(=C(C=C5)C(F)(F)F)Cl)C=C12

DOS

IR

Vibrations