Geometry & MOs

Info

ID:

424523

PubChem CID:

135122996

Reduced:

BrINO2H17C19 (1)

Stoich.:

ABCD2E17F19 (1)

Weight, g/mol:

738.272336

ΔHf, kcal/mol:

-6.51

Dipole, Da:

2.0

IP(EA), eV:

 -8.8(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3I)Br)C4(C2=O)CCC4

DOS

IR

Vibrations