Geometry & MOs

Info

ID:	378117
PubChem CID:	134224189
Reduced:	F3N3O3H13C16 (2)
Stoich.:	A3B3C3D13E16 (2)
Weight, g/mol:	689.218521
ΔH_f, kcal/mol:	-402.06
Dipole, Da:	8.27
IP(EA), eV:	-9.01(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-[2-[6-[2-methyl-5-(trifluoromethoxy)-1,3-dihydrobenzimidazol-2-yl]pyridin-3-yl]oxyethyl]-2-[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyridin-3-yl]oxyethanamine

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

C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F

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

C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):