Geometry & MOs

Info

ID:

425203

PubChem CID:

135125511

Reduced:

NOC11H11 (2)

Stoich.:

ABC11D11 (2)

Weight, g/mol:

548.184189

ΔHf, kcal/mol:

-15.13

Dipole, Da:

2.44

IP(EA), eV:

 -8.19(-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-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC2=C1N=CC=C2)C3=CC4=C(C=C3)OC5(C4)CCNCC5

DOS

IR

Vibrations