Geometry & MOs

Info

ID:

321961

PubChem CID:

126667537

Reduced:

ON4C13H14 (2)

Stoich.:

AB4C13D14 (2)

Weight, g/mol:

445.222623

ΔHf, kcal/mol:

63.37

Dipole, Da:

6.07

IP(EA), eV:

 -8.23(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[10-[(3R)-3-aminopiperidin-1-yl]-9-but-2-ynyl-2-methyl-7-oxo-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-6-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=NC(=N3)C4=CC=CC5=C4NC=C5)OC

DOS

IR

Vibrations