Geometry & MOs

Info

ID:

188424

PubChem CID:

77716340

Reduced:

F3O7N8C35H47 (1)

Stoich.:

A3B7C8D35E47 (1)

Weight, g/mol:

644.310452

ΔHf, kcal/mol:

-427.92

Dipole, Da:

4.01

IP(EA), eV:

 -9.7(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-(1,3-dimethoxypropoxy)-5-(4-ethylpiperazin-1-yl)sulfonylpyridin-3-yl]-3-propyl-2-(pyridin-2-ylmethyl)-4,5,6,7a-tetrahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1CCC(CC1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)C(=N)N)C(=O)NCC3=CC=CC=C3.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations