Geometry & MOs

Info

ID:

80024

PubChem CID:

49832266

Reduced:

ClF3O3N9H31C38 (1)

Stoich.:

AB3C3D9E31F38 (1)

Weight, g/mol:

535.236559

ΔHf, kcal/mol:

-51.26

Dipole, Da:

10.04

IP(EA), eV:

 -9.13(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-2-[4-[[5-(2-methyl-1-benzofuran-3-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NC=C(C=C5)C6=CN(N=C6)C)C7=CC(=CC(=C7)C(F)(F)F)Cl)CC8=CC=C(C=C8)C#N

DOS

IR

Vibrations