Geometry & MOs

Info

ID:

448036

PubChem CID:

135287864

Reduced:

OSF2N8H22C28 (1)

Stoich.:

ABC2D8E22F28 (1)

Weight, g/mol:

446.166666

ΔHf, kcal/mol:

82.06

Dipole, Da:

7.35

IP(EA), eV:

 -8.78(-2.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[(1R,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]-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(S1)C2=NC=CC3=N/C(=C/4\C5=C(C=CC(=N5)C6=CN=CC(=C6)CN7CCC(C7)(F)F)NN4)/N=C32

DOS

IR

Vibrations