Geometry & MOs

Info

ID:

424725

PubChem CID:

135123715

Reduced:

SO4N5C32H39 (1)

Stoich.:

AB4C5D32E39 (1)

Weight, g/mol:

591.287926

ΔHf, kcal/mol:

-79.91

Dipole, Da:

9.26

IP(EA), eV:

 -9.04(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)N)C

DOS

IR

Vibrations