Geometry & MOs

Info

ID:

188087

PubChem CID:

77667728

Reduced:

BrN3O5C28H28 (1)

Stoich.:

AB3C5D28E28 (1)

Weight, g/mol:

601.252793

ΔHf, kcal/mol:

-144.35

Dipole, Da:

11.93

IP(EA), eV:

 -8.88(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-5-[6-[[5-chloro-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)CC(=O)C2CCCN2COC3=CC=C(C=C3)C(=O)O)NC(=O)NC4=CC=CC=C4Br

DOS

IR

Vibrations