Geometry & MOs

Info

ID:

233460

PubChem CID:

90944590

Reduced:

ClN3O3H26C28 (1)

Stoich.:

AB3C3D26E28 (1)

Weight, g/mol:

651.307021

ΔHf, kcal/mol:

-27.07

Dipole, Da:

4.63

IP(EA), eV:

 -8.91(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-oxo-2-(2-propan-2-ylpiperidin-1-yl)ethyl]-1-phenyl-4-[(1-pyrimidin-2-ylindazol-3-yl)methyl]-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

Drug info:

PubChemData

Smile

CN(C)CC1=CC=C(C=C1)N=C(C2C3=C(C=C(C=C3)Cl)NC2=O)C4=CC=C(C=C4)C=CC(=O)OC

DOS

IR

Vibrations