Geometry & MOs

Info

ID:	181561
PubChem CID:	76760786
Reduced:	ClON6C26H31 (1)
Stoich.:	ABC6D26E31 (1)
Weight, g/mol:	459.220117
ΔH_f, kcal/mol:	27.54
Dipole, Da:	5.86
IP(EA), eV:	-9.16(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]ethanol

Drug info:

PubChemData

Smile

C1C2CC3CC(C2)(CC1C3N4CC(C4)O)CNC5=NC(=NC=C5C#N)NCC6=CC=CC=C6Cl

DOS

IR

Vibrations