Geometry & MOs

Info

ID:

424720

PubChem CID:

135123705

Reduced:

FSO3N6C35H39 (1)

Stoich.:

ABC3D6E35F39 (1)

Weight, g/mol:

653.278424

ΔHf, kcal/mol:

-38.16

Dipole, Da:

3.67

IP(EA), eV:

 -8.43(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(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)-N-(4-methylpyridin-3-yl)propanamide

Drug info:

PubChemData

Smile

CCC1CC2=CC=CC=C2S(N(C1)CC3=C(C=CC(=C3)C(CC(=O)NC4=CN=CC=C4)C5=C(C6=C(C=C5)N(N=N6)CC)F)C)(O)O

DOS

IR

Vibrations