Geometry & MOs

Info

ID:	312626
PubChem CID:	126606918
Reduced:	ClFN5O5H31C33 (1)
Stoich.:	ABC5D5E31F33 (1)
Weight, g/mol:	522.261754
ΔH_f, kcal/mol:	-164.05
Dipole, Da:	7.09
IP(EA), eV:	-8.73(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4R,5S,6R)-2-[5-[[4-[(2,7-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

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

CC1CCC[C@@H](C2=NC(=CC(=C2)C3=C(C=C(C=C3)NC(=O)OC)NC1=O)OC)N4CCC(=CC4=O)C5=C(C=CC(=C5F)Cl)C#N

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

CC1CCC[C@@H](C2=NC(=CC(=C2)C3=C(C=C(C=C3)NC(=O)OC)NC1=O)OC)N4CCC(=CC4=O)C5=C(C=CC(=C5F)Cl)C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):