Geometry & MOs

Info

ID:

424646

PubChem CID:

135123475

Reduced:

ClFSN3O4C24H25 (1)

Stoich.:

ABCD3E4F24G25 (1)

Weight, g/mol:

680.314475

ΔHf, kcal/mol:

-152.33

Dipole, Da:

5.61

IP(EA), eV:

 -8.3(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(4-methyl-1-propylbenzotriazol-5-yl)-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

C1CCC2(C1)C3=C(C(=CC(=C3)NS(=O)(=O)C4=C(C=C(C=C4)Cl)F)OC5CC6(C5)CNC6)NC2=O

DOS

IR

Vibrations