Geometry & MOs

Info

ID:

442825

PubChem CID:

135256448

Reduced:

O3N9C29H31 (1)

Stoich.:

A3B9C29D31 (1)

Weight, g/mol:

553.254986

ΔHf, kcal/mol:

35.29

Dipole, Da:

12.85

IP(EA), eV:

 -8.94(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(CNC1=NC(=CC(=N1)C2=CN(N=N2)CC3=NC(=CC=C3)N4CCC[C@H]4C(=O)OC)C5=CC=CC(=C5)C#N)O

DOS

IR

Vibrations