Geometry & MOs

Info

ID:

312967

PubChem CID:

126610540

Reduced:

N2O2H54C79 (1)

Stoich.:

A2B2C54D79 (1)

Weight, g/mol:

411.045982

ΔHf, kcal/mol:

270.74

Dipole, Da:

1.19

IP(EA), eV:

 -7.58(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[5-[3-(1,3-benzothiazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)N(C3=C(C=C(C=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC7=C6OC8=CC=CC=C78)C9=C1C=C(C1=CC=CC=C19)N(C1=C(C=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC2=C1OC1=CC=CC=C21)C

DOS

IR

Vibrations