Geometry & MOs

Info

ID:	82893
PubChem CID:	49856757
Reduced:	BrO3C11H13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	756.100326
ΔH_f, kcal/mol:	-128.84
Dipole, Da:	2.94
IP(EA), eV:	-9.18(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

calcium;(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate

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(C2=C(O1)C=C(C=C2)O)O)Br)C

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(C2=C(O1)C=C(C=C2)O)O)Br)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):