Geometry & MOs

Info

ID:

312097

PubChem CID:

126603083

Reduced:

FSO4N7C24H28 (1)

Stoich.:

ABC4D7E24F28 (1)

Weight, g/mol:

572.228242

ΔHf, kcal/mol:

-48.12

Dipole, Da:

10.74

IP(EA), eV:

 -9.38(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aR,7aS,8S,11aR)-3-(butylamino)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=N1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)[C@H](C)CC(=N/C=C(\C)/F)N=C

DOS

IR

Vibrations