Geometry & MOs

Info

ID:

163586

PubChem CID:

58047802

Reduced:

ClO3F5N9H19C26 (1)

Stoich.:

AB3C5D9E19F26 (1)

Weight, g/mol:

545.274585

ΔHf, kcal/mol:

-144.18

Dipole, Da:

9.01

IP(EA), eV:

 -10.23(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]-3-ethylthiourea

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1CC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)CN4N=C(N=N4)C(C(F)(F)F)(F)F)C(=O)NC5COC5)C#N

DOS

IR

Vibrations