Geometry & MOs

Info

ID:	230732
PubChem CID:	87571778
Reduced:	F2N2O7C46H46 (1)
Stoich.:	A2B2C7D46E46 (1)
Weight, g/mol:	379.035767
ΔH_f, kcal/mol:	-235.49
Dipole, Da:	4.02
IP(EA), eV:	-9.03(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-5-thione

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(C(=C(C=C1)CC2=C(NN=C2O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)C)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(C(=C(C=C1)CC2=C(NN=C2O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)C)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):