Geometry & MOs

Info

ID:

159704

PubChem CID:

57288646

Reduced:

FO2H11C12 (2)

Stoich.:

AB2C11D12 (2)

Weight, g/mol:

520.189275

ΔHf, kcal/mol:

-202.46

Dipole, Da:

2.28

IP(EA), eV:

 -9.44(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(2,1,3-benzoxadiazol-4-yl)-3-[3-(4-benzylpiperazin-1-yl)propanoyl]-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C([C@@H]4[C@H](C([C@H](O4)O)(F)F)O)O

DOS

IR

Vibrations