Geometry & MOs

Info

ID:	85215
PubChem CID:	49872482
Reduced:	OF3N6H19C21 (1)
Stoich.:	AB3C6D19E21 (1)
Weight, g/mol:	786.06628
ΔH_f, kcal/mol:	-62.78
Dipole, Da:	6.31
IP(EA), eV:	-8.51(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[7-(6-iodo-2,3-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(6-iodo-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CN(C=N1)C2=C(C=C(C=C2)C3=NN(C(=N3)NC4=CC=CC=C4C(F)(F)F)C)OC

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CN(C=N1)C2=C(C=C(C=C2)C3=NN(C(=N3)NC4=CC=CC=C4C(F)(F)F)C)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):