Geometry & MOs

Info

ID:

185413

PubChem CID:

77297635

Reduced:

ON4C25H31 (1)

Stoich.:

AB4C25D31 (1)

Weight, g/mol:

539.069353

ΔHf, kcal/mol:

61.77

Dipole, Da:

3.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.805406

Charge, e:

 0

Chem-info

IUPAC name:

1-(8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

Drug info:

PubChemData

Smile

CC1CCC[N+]1(C2CCNC2)C3=CC4=C(CN(CC4)C5=NC6=CC=CC=C6O5)C=C3

DOS

IR

Vibrations