Geometry & MOs

Info

ID:

178432

PubChem CID:

76330158

Reduced:

NCl2O5C17H17 (1)

Stoich.:

AB2C5D17E17 (1)

Weight, g/mol:

622.212215

ΔHf, kcal/mol:

-167.1

Dipole, Da:

4.13

IP(EA), eV:

 -9.07(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[4-amino-1-[4-(3-nitrophenyl)-3-oxobutyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

Drug info:

PubChemData

Smile

CN[C@H](COC1=C(C(=CC=C1)Cl)Cl)C2=CC=CC=C2.C(=O)(C(=O)O)O

DOS

IR

Vibrations