Geometry & MOs

Info

ID:	309339
PubChem CID:	126545412
Reduced:	F3O5C21H21 (1)
Stoich.:	A3B5C21D21 (1)
Weight, g/mol:	417.285223
ΔH_f, kcal/mol:	-308.63
Dipole, Da:	4.02
IP(EA), eV:	-9.44(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,7-dimethyl-2-oxabicyclo[3.3.1]nonan-3-yl)-3-[1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]urea

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1F)C[C@H](C)[C@]23C[C@H](C(=O)C=C2OCO3)C(=O)OCC(=C)F)F

DOS

IR

Vibrations