Geometry & MOs

Info

ID:

424922

PubChem CID:

135124457

Reduced:

SF3N4O5C30H31 (1)

Stoich.:

AB3C4D5E30F31 (1)

Weight, g/mol:

618.212376

ΔHf, kcal/mol:

-264.05

Dipole, Da:

6.79

IP(EA), eV:

 -8.39(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=C(C=CC(=C3)C(CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C

DOS

IR

Vibrations