Geometry & MOs

Info

ID:

424961

PubChem CID:

135124573

Reduced:

FNO5H30C31 (1)

Stoich.:

ABC5D30E31 (1)

Weight, g/mol:

697.304639

ΔHf, kcal/mol:

-168.99

Dipole, Da:

5.05

IP(EA), eV:

 -8.94(-0.42)

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-methoxypyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC#CC(CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C(C=CC(=C23)F)C4=CN=C(C=C4C)O[C@@H]5CCOC5

DOS

IR

Vibrations