Geometry & MOs

Info

ID:

226848

PubChem CID:

87558611

Reduced:

NO8C45H47 (1)

Stoich.:

AB8C45D47 (1)

Weight, g/mol:

702.163901

ΔHf, kcal/mol:

-179.88

Dipole, Da:

5.01

IP(EA), eV:

 -8.19(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[3-[(1R)-1-[2-chloro-3-(piperidin-4-ylmethoxy)phenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carbonyl]amino] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(=O)C1=C(C=CC(=C1)OCC2=CC=CC=C2)OC[C@H]3CO3.C1C[C@@H](CN(C1)C[C@H]2COC3=C(O2)C=C(C=C3)OCC4=CC=CC=C4)C5=CC(=CC=C5)O

DOS

IR

Vibrations