Geometry & MOs

Info

ID:

426292

PubChem CID:

135143194

Reduced:

ClO2N3C11H12 (1)

Stoich.:

AB2C3D11E12 (1)

Weight, g/mol:

597.207962

ΔHf, kcal/mol:

-59.58

Dipole, Da:

1.9

IP(EA), eV:

 -9.1(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CN1CN(CC1=O)C(=O)NC2=CC=C(C=C2)Cl

DOS

IR

Vibrations