Geometry & MOs

Info

ID:

414613

PubChem CID:

135087572

Reduced:

N2S2O3C13H20 (1)

Stoich.:

A2B2C3D13E20 (1)

Weight, g/mol:

637.358782

ΔHf, kcal/mol:

-25.93

Dipole, Da:

4.43

IP(EA), eV:

 -8.67(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,9S,12R)-13-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-benzyl-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC1=CSC(=C1)S(=O)(=O)N2C[C@H]3CN([C@@H](C2)COC3)C

DOS

IR

Vibrations