Geometry & MOs

Info

ID:

424757

PubChem CID:

135123817

Reduced:

FSO3N6C35H39 (1)

Stoich.:

ABC3D6E35F39 (1)

Weight, g/mol:

628.232871

ΔHf, kcal/mol:

-50.7

Dipole, Da:

6.46

IP(EA), eV:

 -8.46(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-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)-N-(2H-tetrazol-5-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)NC3=CN=CC=C3)C4=CC(=C(C=C4)C)CN5CC(CC6=C(S5(O)O)C=C(C=C6)F)C)C)N=N1

DOS

IR

Vibrations