Geometry & MOs

Info

ID:

424860

PubChem CID:

135124225

Reduced:

SF3O3N5C34H40 (1)

Stoich.:

AB3C3D5E34F40 (1)

Weight, g/mol:

718.291295

ΔHf, kcal/mol:

-212.65

Dipole, Da:

3.04

IP(EA), eV:

 -8.79(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S)-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-methyl-N-pyridin-3-ylpropanamide

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(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)N)C

DOS

IR

Vibrations