Geometry & MOs

Info

ID:

425532

PubChem CID:

135126636

Reduced:

F3N3O5H14C18 (1)

Stoich.:

A3B3C5D14E18 (1)

Weight, g/mol:

646.243676

ΔHf, kcal/mol:

-256.83

Dipole, Da:

6.9

IP(EA), eV:

 -9.51(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)OC(F)(F)F)CNC(=O)C2=CC=C(C=C2)C3=NC(=O)ON3

DOS

IR

Vibrations