Geometry & MOs

Info

ID:

424873

PubChem CID:

135124290

Reduced:

SO4N7C32H41 (1)

Stoich.:

AB4C7D32E41 (1)

Weight, g/mol:

630.298825

ΔHf, kcal/mol:

-55.35

Dipole, Da:

8.8

IP(EA), eV:

 -8.24(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)COC(C2=CC(=C(C=C2)C)CN3CC(CC4=C(S3(O)O)C=NC=C4)C)C(C)(C)C(=O)NC5=CN=CC=C5

DOS

IR

Vibrations