Geometry & MOs

Info

ID:

424544

PubChem CID:

135123065

Reduced:

SN5O8C36H49 (1)

Stoich.:

AB5C8D36E49 (1)

Weight, g/mol:

570.251206

ΔHf, kcal/mol:

-287.2

Dipole, Da:

8.23

IP(EA), eV:

 -9.29(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-(2-methylpropyl)triazol-4-yl]methoxy]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)CC5CCCN(C5)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations