Geometry & MOs

Info

ID:	81397
PubChem CID:	49854680
Reduced:	O2S2F3N5C19H22 (1)
Stoich.:	A2B2C3D5E19F22 (1)
Weight, g/mol:	503.127266
ΔH_f, kcal/mol:	-203.96
Dipole, Da:	6.55
IP(EA), eV:	-8.74(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-(methoxymethyl)-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=C(CC3)SC(=N4)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=C(CC3)SC(=N4)C(C)(C)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):