Geometry & MOs

Info

ID:

424796

PubChem CID:

135123957

Reduced:

SN3O6C19H19 (1)

Stoich.:

AB3C6D19E19 (1)

Weight, g/mol:

648.30939

ΔHf, kcal/mol:

-124.65

Dipole, Da:

1.93

IP(EA), eV:

 -9.38(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[(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-(oxolan-3-ylmethyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C(=C2)[N+](=O)[O-])NC(=O)C34CCCC4

DOS

IR

Vibrations