Geometry & MOs

Info

ID:	12334
PubChem CID:	135158
Reduced:	Br3O10C21H21 (1)
Stoich.:	A3B10C21D21 (1)
Weight, g/mol:	671.86644
ΔH_f, kcal/mol:	-383.83
Dipole, Da:	6.67
IP(EA), eV:	-9.06(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-4-hydroxyphenyl)-1-[3,5-dibromo-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-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

C1=CC(=C(C=C1CCC(=O)C2=C(C(=C(C(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Br)O)Br)O)Br)O

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

C1=CC(=C(C=C1CCC(=O)C2=C(C(=C(C(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Br)O)Br)O)Br)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):