Geometry & MOs

Info

ID:

424840

PubChem CID:

135124152

Reduced:

FN2O5H29C32 (1)

Stoich.:

AB2C5D29E32 (1)

Weight, g/mol:

545.213047

ΔHf, kcal/mol:

-117.09

Dipole, Da:

4.18

IP(EA), eV:

 -9.06(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(1-ethyltriazol-4-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]pentanoic acid

Drug info:

PubChemData

Smile

CC#CC(CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C(C=CC(=C23)F)C4=CC(=C(N=C4)OC5CCOCC5)C#N

DOS

IR

Vibrations