Geometry & MOs

Info

ID:

425016

PubChem CID:

135124869

Reduced:

NO2C13H14 (2)

Stoich.:

AB2C13D14 (2)

Weight, g/mol:

597.207962

ΔHf, kcal/mol:

-125.91

Dipole, Da:

2.62

IP(EA), eV:

 -9.06(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC2(CC1)OCCC3=C(O2)C=CC(=C3)C4=C(C5=C(C=CC=N5)C=C4)C

DOS

IR

Vibrations