Geometry & MOs

Info

ID:	81396
PubChem CID:	49854679
Reduced:	SF3O3N5C20H22 (1)
Stoich.:	AB3C3D5E20F22 (1)
Weight, g/mol:	473.116702
ΔH_f, kcal/mol:	-233.62
Dipole, Da:	3.81
IP(EA), eV:	-8.98(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-methyl-1-N-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5-dihydro-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl]pyrrolidine-1,2-dicarboxamide

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]1CCN([C@@H]1C(=O)N)C(=O)NC2=NC3=C(S2)C4=CC(=NC=C4OC3)C(C)(C)C(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

C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)NC2=NC3=C(S2)C4=CC(=NC=C4OC3)C(C)(C)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):