Geometry & MOs

Info

ID:

148222

PubChem CID:

53787884

Reduced:

S2N5O7H17C19 (1)

Stoich.:

A2B5C7D17E19 (1)

Weight, g/mol:

616.314852

ΔHf, kcal/mol:

-127.33

Dipole, Da:

1.17

IP(EA), eV:

 -9.0(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methoxypropoxy)phenyl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C(N3[C@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)OC1=O

DOS

IR

Vibrations