Geometry & MOs

Info

ID:

424766

PubChem CID:

135123844

Reduced:

SO4N8C33H40 (1)

Stoich.:

AB4C8D33E40 (1)

Weight, g/mol:

656.264411

ΔHf, kcal/mol:

-19.41

Dipole, Da:

5.29

IP(EA), eV:

 -8.53(-0.76)

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-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(CC(=O)NC4=CC=NN4C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations