Geometry & MOs

Info

ID:

83138

PubChem CID:

49857195

Reduced:

OF4N6H26C28 (1)

Stoich.:

AB4C6D26E28 (1)

Weight, g/mol:

456.202222

ΔHf, kcal/mol:

-83.71

Dipole, Da:

6.02

IP(EA), eV:

 -9.27(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-methyl-10-[6-(1-methylpyrazol-4-yl)pyridin-3-yl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,4,6,8,10-pentaen-7-yl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H](C1=CN=C(C=C1)[C@@](C)(C2=CC(=C(C=C2)F)F)NC(=O)C(F)F)N3CC4(C3)CN(C4)C5=CN=CC(=C5)C#N

DOS

IR

Vibrations