Geometry & MOs

Info

ID:

424746

PubChem CID:

135123786

Reduced:

SF3O4N7C35H36 (1)

Stoich.:

AB3C4D7E35F36 (1)

Weight, g/mol:

745.271624

ΔHf, kcal/mol:

-183.96

Dipole, Da:

9.65

IP(EA), eV:

 -9.26(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(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]-2-methylsulfonylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(CC(=O)NC4=CN=CC(=C4)C(F)(F)F)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations