Geometry & MOs

Info

ID:

425030

PubChem CID:

135124911

Reduced:

O2F3H15C18 (1)

Stoich.:

A2B3C15D18 (1)

Weight, g/mol:

618.187224

ΔHf, kcal/mol:

-185.27

Dipole, Da:

4.74

IP(EA), eV:

 -10.07(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1C(CC1OC(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)C(F)F)F

DOS

IR

Vibrations