Geometry & MOs

Info

ID:	229756
PubChem CID:	87568816
Reduced:	SN3O3F7H20C29 (1)
Stoich.:	AB3C3D7E20F29 (1)
Weight, g/mol:	558.101285
ΔH_f, kcal/mol:	-329.59
Dipole, Da:	5.33
IP(EA), eV:	-9.8(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid

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=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(C3=CC=C(C=C3)C4=NC(=O)ON4)OCC(C5=CC=C(C=C5)C(F)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

CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(C3=CC=C(C=C3)C4=NC(=O)ON4)OCC(C5=CC=C(C=C5)C(F)F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):