Geometry & MOs

Info

ID:

185994

PubChem CID:

77375632

Reduced:

S2N7O7H21C22 (1)

Stoich.:

A2B7C7D21E22 (1)

Weight, g/mol:

595.177764

ΔHf, kcal/mol:

-133.83

Dipole, Da:

7.71

IP(EA), eV:

 -9.07(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diethyl 2-[6-(3-carboxyoxy-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinolin-7-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]but-2-enedioate

Drug info:

PubChemData

Smile

CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4C(C(C4=O)N)SC3)OC(=O)O)CNC(=O)C5=CC(=C(C=C5)O)O

DOS

IR

Vibrations