Geometry & MOs

Info

ID:

424743

PubChem CID:

135123768

Reduced:

O2F3N4C35H41 (1)

Stoich.:

A2B3C4D35E41 (1)

Weight, g/mol:

647.288989

ΔHf, kcal/mol:

-171.17

Dipole, Da:

4.78

IP(EA), eV:

 -8.76(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoyl]amino]-2-methylpropanamide

Drug info:

PubChemData

Smile

CC[C@H]1CC2=C(CN(C1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C)C(=CC=C2)C(F)(F)F

DOS

IR

Vibrations