Geometry & MOs

Info

ID:

424446

PubChem CID:

135122704

Reduced:

NO5C14H17 (1)

Stoich.:

AB5C14D17 (1)

Weight, g/mol:

622.243676

ΔHf, kcal/mol:

-168.14

Dipole, Da:

4.82

IP(EA), eV:

 -9.53(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-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

C1C(CN1CCOCC2=CC=CC=C2)(C(=O)O)C(=O)O

DOS

IR

Vibrations