Geometry & MOs

Info

ID:	49865
PubChem CID:	11534016
Reduced:	NSF2O12H17C21 (1)
Stoich.:	ABC2D12E17F21 (1)
Weight, g/mol:	547.305764
ΔH_f, kcal/mol:	-485.1
Dipole, Da:	4.02
IP(EA), eV:	-9.43(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butan-1-one

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=CC1=C2C(=CC(=C1)OS(=O)(=O)O)N=C(O2)C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)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=CC1=C2C(=CC(=C1)OS(=O)(=O)O)N=C(O2)C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):