Geometry & MOs

Info

ID:	125232
PubChem CID:	50916124
Reduced:	O3F6C25H36 (1)
Stoich.:	A3B6C25D36 (1)
Weight, g/mol:	523.100244
ΔH_f, kcal/mol:	-501.65
Dipole, Da:	5.71
IP(EA), eV:	-10.2(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

calcium;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2C/C=C/C(C(F)(F)F)(C(F)(F)F)O)CC(C4C3(CCC(C4)O)C)O

DOS

IR

Vibrations