Geometry & MOs

Info

ID:

424527

PubChem CID:

135123013

Reduced:

SN5O8C39H41 (1)

Stoich.:

AB5C8D39E41 (1)

Weight, g/mol:

622.243676

ΔHf, kcal/mol:

-184.87

Dipole, Da:

9.74

IP(EA), eV:

 -9.25(-1.43)

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-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-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)OC)OCC4=CN(N=N4)CC5=CC(=CC=C5)C6=NC(=CC=C6)C(=O)O)C

DOS

IR

Vibrations