Geometry & MOs

Info

ID:	214514
PubChem CID:	85083142
Reduced:	BrNO6C27H30 (1)
Stoich.:	ABC6D27E30 (1)
Weight, g/mol:	544.158076
ΔH_f, kcal/mol:	-167.64
Dipole, Da:	2.75
IP(EA), eV:	-8.13(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4-dihydroxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-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

COC1=C(C2C(CC3C4=C(C(=C(C=C4CCN3C2CC5=CC(=C(C=C5)OC)O)OC)O)Br)C=C1)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

COC1=C(C2C(CC3C4=C(C(=C(C=C4CCN3C2CC5=CC(=C(C=C5)OC)O)OC)O)Br)C=C1)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):