Geometry & MOs

Info

ID:	430815
PubChem CID:	135170882
Reduced:	ClSO3N4H19C21 (1)
Stoich.:	ABC3D4E19F21 (1)
Weight, g/mol:	527.090881
ΔH_f, kcal/mol:	-21.24
Dipole, Da:	3.83
IP(EA), eV:	-8.7(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-methyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxothieno[3,4-b]pyridin-4-yl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)SNC2=CC3=C(N=C2)OCCN(C3)C(=O)C4=CN=CC=C4

DOS

IR

Vibrations