Geometry & MOs

Info

ID:

424791

PubChem CID:

135123930

Reduced:

BrNSF3O4C21H23 (1)

Stoich.:

ABCD3E4F21G23 (1)

Weight, g/mol:

644.289323

ΔHf, kcal/mol:

-256.47

Dipole, Da:

5.27

IP(EA), eV:

 -8.42(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(1H-imidazol-2-ylmethyl)propanamide

Drug info:

PubChemData

Smile

CCC(=C)CN(CC1=C(C=C(C=C1)OC)OC)S(=O)(=O)C2=C(C=CC(=C2)C(F)(F)F)Br

DOS

IR

Vibrations