Geometry & MOs

Info

ID:

170139

PubChem CID:

75202630

Reduced:

F6N7C32H35 (1)

Stoich.:

A6B7C32D35 (1)

Weight, g/mol:

611.233304

ΔHf, kcal/mol:

-149.87

Dipole, Da:

2.27

IP(EA), eV:

 -9.05(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[(2R)-7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCC1=CC=CC2=CC(=C(N=C21)N(CC3CC3)CC4CC4)CN(CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)CC6=NN(N=N6)C

DOS

IR

Vibrations