Geometry & MOs

Info

ID:

139328

PubChem CID:

52511040

Reduced:

SO2N4C19H27 (1)

Stoich.:

AB2C4D19E27 (1)

Weight, g/mol:

352.182064

ΔHf, kcal/mol:

-23.43

Dipole, Da:

4.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.021609

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[(1R)-1-(3-ethoxyphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)CNC(=O)NC[C@H]2CCC[NH+](C2)CC3=CC=CS3

DOS

IR

Vibrations