Geometry & MOs

Info

ID:

83579

PubChem CID:

49858139

Reduced:

FN2O12C32H35 (1)

Stoich.:

AB2C12D32E35 (1)

Weight, g/mol:

481.222623

ΔHf, kcal/mol:

-437.92

Dipole, Da:

6.54

IP(EA), eV:

 -8.96(-1.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-hydroxy-1-[4-[5-methyl-10-(6-phenylpyridin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,4,6,8,10-pentaen-7-yl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations