Geometry & MOs

Info

ID:

449325

PubChem CID:

135297630

Reduced:

F2O2N5H23C24 (1)

Stoich.:

A2B2C5D23E24 (1)

Weight, g/mol:

430.171751

ΔHf, kcal/mol:

-10.16

Dipole, Da:

16.56

IP(EA), eV:

 -7.33(-2.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations