Geometry & MOs

Info

ID:	297976
PubChem CID:	117644516
Reduced:	F2O2N6C17H20 (1)
Stoich.:	A2B2C6D17E20 (1)
Weight, g/mol:	1030.147387
ΔH_f, kcal/mol:	-129.71
Dipole, Da:	2.92
IP(EA), eV:	-8.64(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

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

CC1=C(C=C(C=N1)NC2=NC(=C(C=C2C(=O)N)F)N[C@@H]3CCOC[C@@H]3N)F

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=C(C=N1)NC2=NC(=C(C=C2C(=O)N)F)N[C@@H]3CCOC[C@@H]3N)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):