Geometry & MOs

Info

ID:

424908

PubChem CID:

135124404

Reduced:

SO5N8C39H46 (1)

Stoich.:

AB5C8D39E46 (1)

Weight, g/mol:

783.377804

ΔHf, kcal/mol:

-72.34

Dipole, Da:

6.41

IP(EA), eV:

 -8.92(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrimidin-5-yl]propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC6=CN=C(N=C6)C(=O)N(C)C)C

DOS

IR

Vibrations