Geometry & MOs

Info

ID:	326109
PubChem CID:	126686507
Reduced:	PF3O3C10H18 (1)
Stoich.:	AB3C3D10E18 (1)
Weight, g/mol:	596.188499
ΔH_f, kcal/mol:	-392.27
Dipole, Da:	5.81
IP(EA), eV:	-10.9(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1Z,4E,7E)-8-chloro-2-methylidene-3-(4-methylphenyl)sulfonyl-6H-1,3-diazonin-5-yl]-5-fluoro-N-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CCCP(=O)(OC1CCCCC1)OC(F)(F)F

DOS

IR

Vibrations