Geometry & MOs

Info

ID:

128219

PubChem CID:

51036003

Reduced:

BrCl2F3O3N9H23C25 (1)

Stoich.:

AB2C3D3E9F23G25 (1)

Weight, g/mol:

615.325454

ΔHf, kcal/mol:

-87.97

Dipole, Da:

6.0

IP(EA), eV:

 -8.59(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[3-(diethylamino)propanoylamino]cyclohexyl]amino]-4-(10,10-dimethyl-12,12-dioxo-12lambda6-thia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-7-yl)-6-fluorobenzamide

Drug info:

PubChemData

Smile

CN1C(=C(N=C1C(F)(F)F)[N+](=O)[O-])C[N+](C)(C)C(=O)/C=C/CNC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Cl.[Br-]

DOS

IR

Vibrations