Geometry & MOs

Info

ID:

424927

PubChem CID:

135124467

Reduced:

SN3O3C20H21 (1)

Stoich.:

AB3C3D20E21 (1)

Weight, g/mol:

720.270559

ΔHf, kcal/mol:

-53.72

Dipole, Da:

5.74

IP(EA), eV:

 -8.34(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-7-methoxy-4-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]-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

C1CCC2(C1)C3=CC(=CC(=C3NC2=O)C4CC4)NS(=O)(=O)C5=CC=CC=N5

DOS

IR

Vibrations