Geometry & MOs

Info

ID:

426227

PubChem CID:

135142809

Reduced:

S2N4O5C29H38 (1)

Stoich.:

A2B4C5D29E38 (1)

Weight, g/mol:

582.197063

ΔHf, kcal/mol:

-145.9

Dipole, Da:

8.35

IP(EA), eV:

 -8.39(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)C(CC(=O)OC)C4=C(C(=C(C=C4)N(CC)N)N)C)C

DOS

IR

Vibrations