Geometry & MOs

Info

ID:

427181

PubChem CID:

135155941

Reduced:

ClN5O5C41H42 (1)

Stoich.:

AB5C5D41E42 (1)

Weight, g/mol:

731.298681

ΔHf, kcal/mol:

-68.14

Dipole, Da:

8.43

IP(EA), eV:

 -8.87(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[[5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-[[2-methyl-3-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=CC3=C(C=C2)OC(=N3)C4CCCN(C4)C)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CN7CCCC[C@H]7C(=O)O)Cl

DOS

IR

Vibrations