Geometry & MOs

Info

ID:

144020

PubChem CID:

53301338

Reduced:

SO6N8C20H32 (1)

Stoich.:

AB6C8D20E32 (1)

Weight, g/mol:

529.261043

ΔHf, kcal/mol:

-151.56

Dipole, Da:

7.83

IP(EA), eV:

 -9.4(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(4S)-2-[(2R)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CN(CC1=CN(N=N1)CCCC(=O)OC)C2CN(S(=O)(=O)C2)CC3=CN(N=N3)CCCC(=O)OC

DOS

IR

Vibrations