Geometry & MOs

Info

ID:

424921

PubChem CID:

135124456

Reduced:

SF3N4O5C30H33 (1)

Stoich.:

AB3C4D5E30F33 (1)

Weight, g/mol:

616.196726

ΔHf, kcal/mol:

-270.18

Dipole, Da:

8.77

IP(EA), eV:

 -8.52(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations