Geometry & MOs

Info

ID:	227284
PubChem CID:	87561038
Reduced:	SF3O5H19C23 (1)
Stoich.:	AB3C5D19E23 (1)
Weight, g/mol:	585.185096
ΔH_f, kcal/mol:	-299.79
Dipole, Da:	4.68
IP(EA), eV:	-9.28(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]pyridine-3-carboxamide

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

COC1=C(C(=C(C(=C1)C(F)(F)F)CC(=O)O)CS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3

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

COC1=C(C(=C(C(=C1)C(F)(F)F)CC(=O)O)CS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):