Geometry & MOs

Info

ID:	46956
PubChem CID:	10528644
Reduced:	NSCl2O4H21C23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	478.147512
ΔH_f, kcal/mol:	-114.12
Dipole, Da:	3.18
IP(EA), eV:	-9.44(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(4-hydroxy-3-methoxyphenoxy)-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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[C@@H](O[C@@](O1)(CCCC2=NC=CS2)C3=C(C=C(C=C3)Cl)Cl)COC(=O)C4=CC=CC=C4

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[C@@H](O[C@@](O1)(CCCC2=NC=CS2)C3=C(C=C(C=C3)Cl)Cl)COC(=O)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):