Geometry & MOs

Info

ID:	445529
PubChem CID:	135267631
Reduced:	SF3O3N5C20H26 (1)
Stoich.:	AB3C3D5E20F26 (1)
Weight, g/mol:	729.13166
ΔH_f, kcal/mol:	-194.32
Dipole, Da:	10.61
IP(EA), eV:	-9.04(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-difluoromethyl]diazirin-1-yl]ethanone

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

CC(C1=C(C=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)C)N/N=N\C(C)OC(F)(F)F)N(C)NC

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

CC(C1=C(C=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)C)N/N=N\C(C)OC(F)(F)F)N(C)NC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):