Geometry & MOs

Info

ID:

424671

PubChem CID:

135123568

Reduced:

SF3N4O5C30H37 (1)

Stoich.:

AB3C4D5E30F37 (1)

Weight, g/mol:

622.243676

ΔHf, kcal/mol:

-311.17

Dipole, Da:

9.07

IP(EA), eV:

 -9.41(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CC[C@H]1CC2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=C(C=CC(=C3)[C@H](C(C)(C)C(=O)O)OCC4=CN(N=N4)CC)C

DOS

IR

Vibrations