Geometry & MOs

Info

ID:

178220

PubChem CID:

76297783

Reduced:

SF3O3N4C23H25 (1)

Stoich.:

AB3C3D4E23F25 (1)

Weight, g/mol:

471.194026

ΔHf, kcal/mol:

-219.9

Dipole, Da:

6.32

IP(EA), eV:

 -8.98(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(5,6-dimethyl-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-2-yl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)CCC(=O)N3CCN(CC3)CC4=CC=C(C=C4)OC(F)(F)F)C

DOS

IR

Vibrations