Geometry & MOs

Info

ID:

170146

PubChem CID:

75204091

Reduced:

SCl2N4O9C38H40 (1)

Stoich.:

AB2C4D9E38F40 (1)

Weight, g/mol:

464.151826

ΔHf, kcal/mol:

-244.61

Dipole, Da:

3.47

IP(EA), eV:

 -8.27(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@H](CC2=C(C=[N+](C=C2Cl)[O-])Cl)C3=C(C=CC=C3C(=O)O)CN(C4=CC=C(C=C4)NS(=O)(=O)C)C(=O)O[C@H]5CN6CCC5CC6)OC

DOS

IR

Vibrations