Geometry & MOs

Info

ID:	322128
PubChem CID:	126668773
Reduced:	FN3O5C31H32 (1)
Stoich.:	AB3C5D31E32 (1)
Weight, g/mol:	587.060153
ΔH_f, kcal/mol:	-23.21
Dipole, Da:	2.54
IP(EA), eV:	-8.64(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-fluoro-5-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]pyridine

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

C[C@H]1C#C[C@H]2[C@@H]([C@H](C1NCC3=CC4=C(C=C3)OCO4)C[C@@H](CN2C(=O)C5=NC=C(C=C5)F)C=C)OC(=O)C6CC6

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

C[C@H]1C#C[C@H]2[C@@H]([C@H](C1NCC3=CC4=C(C=C3)OCO4)C[C@@H](CN2C(=O)C5=NC=C(C=C5)F)C=C)OC(=O)C6CC6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):