Geometry & MOs

Info

ID:

124969

PubChem CID:

50905711

Reduced:

OCl2N6H16C22 (1)

Stoich.:

AB2C6D16E22 (1)

Weight, g/mol:

541.273619

ΔHf, kcal/mol:

77.94

Dipole, Da:

9.8

IP(EA), eV:

 -9.0(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2,5-dimethylhexanoyl]-[4-(1-hydroxypyridin-1-ium-4-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC(=CC=C3)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations