Geometry & MOs

Info

ID:

424758

PubChem CID:

135123825

Reduced:

SO4N10C30H32 (1)

Stoich.:

AB4C10D30E32 (1)

Weight, g/mol:

604.283175

ΔHf, kcal/mol:

52.73

Dipole, Da:

8.36

IP(EA), eV:

 -9.1(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]urea

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)/C(=C/C(=O)NC4=NNN=N4)/C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations