Geometry & MOs

Info

ID:

232852

PubChem CID:

87577235

Reduced:

OSN2C27H32 (1)

Stoich.:

ABC2D27E32 (1)

Weight, g/mol:

925.148883

ΔHf, kcal/mol:

6.23

Dipole, Da:

4.94

IP(EA), eV:

 -7.68(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

Drug info:

PubChemData

Smile

CCN(C1CCCC(C1)C2=CC=C(C=C2)C(=O)NCCS)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations