Geometry & MOs

Info

ID:

449330

PubChem CID:

135297664

Reduced:

OF2N5C25H25 (1)

Stoich.:

AB2C5D25E25 (1)

Weight, g/mol:

449.202717

ΔHf, kcal/mol:

-21.36

Dipole, Da:

3.28

IP(EA), eV:

 -8.61(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,3-oxazinane

Drug info:

PubChemData

Smile

CC1([C@H]2CCC1(C3=NN=C(C=C23)C4=C(C=CC=C4F)F)C5=NC(=NC=C5)N6CC[C@@H](C6)O)C

DOS

IR

Vibrations