Geometry & MOs

Info

ID:	230289
PubChem CID:	87570589
Reduced:	OC5H7 (2)
Stoich.:	AB5C7 (2)
Weight, g/mol:	813.144529
ΔH_f, kcal/mol:	-58.25
Dipole, Da:	1.56
IP(EA), eV:	-9.95(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3-dione

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

CC(CC(=O)C=C)CC(=O)C=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

CC(CC(=O)C=C)CC(=O)C=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):