Geometry & MOs

Info

ID:	387321
PubChem CID:	134984918
Reduced:	N3F6O8C28H31 (1)
Stoich.:	A3B6C8D28E31 (1)
Weight, g/mol:	294.140199
ΔH_f, kcal/mol:	-454.7
Dipole, Da:	4.94
IP(EA), eV:	-9.57(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R)-2-benzyl-6-propan-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazole 1,1-dioxide

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

C1C2[C@H]([C@@H]([C@@H]([C@H](O1)O2)N([C@H]3[C@H]([C@@H](C4CO[C@@H]3O4)OCC5=CC=CC=C5)O)N(C(F)(F)F)NC(F)(F)F)O)OCC6=CC=CC=C6

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

C1C2[C@H]([C@@H]([C@@H]([C@H](O1)O2)N([C@H]3[C@H]([C@@H](C4CO[C@@H]3O4)OCC5=CC=CC=C5)O)N(C(F)(F)F)NC(F)(F)F)O)OCC6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):