Geometry & MOs

Info

ID:

424820

PubChem CID:

135124065

Reduced:

SO3N4C17H20 (2)

Stoich.:

AB3C4D17E20 (2)

Weight, g/mol:

715.297445

ΔHf, kcal/mol:

-99.76

Dipole, Da:

7.02

IP(EA), eV:

 -8.66(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(CC(=O)NC4=CN=C(N=C4)S(=O)(=O)C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations