Geometry & MOs

Info

ID:

424767

PubChem CID:

135123852

Reduced:

SF3N4O4C34H39 (1)

Stoich.:

AB3C4D4E34F39 (1)

Weight, g/mol:

722.336273

ΔHf, kcal/mol:

-255.35

Dipole, Da:

11.04

IP(EA), eV:

 -8.7(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(azetidin-1-yl)-N-[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]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC[C@H]1CC2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C

DOS

IR

Vibrations