Geometry & MOs

Info

ID:	230991
PubChem CID:	87572412
Reduced:	BrFN2O7H44C45 (1)
Stoich.:	ABC2D7E44F45 (1)
Weight, g/mol:	576.11187
ΔH_f, kcal/mol:	-179.93
Dipole, Da:	5.34
IP(EA), eV:	-9.18(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6R)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl ethyl carbonate

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(=NN1)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=CC(=C(C=C7)Br)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(=NN1)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=CC(=C(C=C7)Br)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):