Geometry & MOs

Info

ID:

425204

PubChem CID:

135125513

Reduced:

SO5N6C27H28 (1)

Stoich.:

AB5C6D27E28 (1)

Weight, g/mol:

548.184189

ΔHf, kcal/mol:

-40.05

Dipole, Da:

9.94

IP(EA), eV:

 -9.57(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=CC(=CC=C3)N4C(=C(C=N4)C(=O)O)C5CC5C6=CN(N=N6)C

DOS

IR

Vibrations