Geometry & MOs

Info

ID:

449329

PubChem CID:

135297656

Reduced:

F2O2N5C26H31 (1)

Stoich.:

A2B2C5D26E31 (1)

Weight, g/mol:

449.202717

ΔHf, kcal/mol:

-107.14

Dipole, Da:

5.97

IP(EA), eV:

 -9.12(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[4-[(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]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CCC1CC([C@@](C2=NN=C(C=C12)C3=C(C=CC=C3F)F)(C)C4=NC(=NC=C4)NC(CO)CO)(C)C

DOS

IR

Vibrations