Geometry & MOs

Info

ID:

426295

PubChem CID:

135143211

Reduced:

N2S2O3C16H20 (1)

Stoich.:

A2B2C3D16E20 (1)

Weight, g/mol:

663.237154

ΔHf, kcal/mol:

-78.1

Dipole, Da:

5.66

IP(EA), eV:

 -9.11(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-1,3-thiazol-2-yl]propanethioate

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(SC(=C3)C)C

DOS

IR

Vibrations