Geometry & MOs

Info

ID:

222906

PubChem CID:

85333019

Reduced:

BrSN5O6C24H31 (1)

Stoich.:

ABC5D6E24F31 (1)

Weight, g/mol:

600.306018

ΔHf, kcal/mol:

-170.3

Dipole, Da:

6.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.816037

Charge, e:

 0

Chem-info

IUPAC name:

1-ethenyl-7-[4-[4-[4-(3-ethyl-4-methylanilino)-2,6-dioxo-1,3-diazinan-1-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC[N+]1=C2C(=C(N=C2C(=O)N(C1=O)C)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCC)Br

DOS

IR

Vibrations