Geometry & MOs

Info

ID:

425045

PubChem CID:

135124955

Reduced:

N3O3C21H23 (1)

Stoich.:

A3B3C21D23 (1)

Weight, g/mol:

739.258615

ΔHf, kcal/mol:

-28.52

Dipole, Da:

1.84

IP(EA), eV:

 -8.69(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[4-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=CC=NN12)C3=CC4=C(C=C3)OC5(CCN(CC5)OC)OC4

DOS

IR

Vibrations