Geometry & MOs

Info

ID:

188102

PubChem CID:

77668179

Reduced:

BrN4O5H23C25 (1)

Stoich.:

AB4C5D23E25 (1)

Weight, g/mol:

559.268922

ΔHf, kcal/mol:

-113.53

Dipole, Da:

1.84

IP(EA), eV:

 -8.86(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-ethyl-6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propan-2-yloxypyridin-3-yl]-3-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)Br)C)N3C(=O)NC(=O)C(N3)C(=O)NCC4=CC=CC=C4

DOS

IR

Vibrations