Geometry & MOs

Info

ID:

418525

PubChem CID:

135105511

Reduced:

FO7N9C41H52 (1)

Stoich.:

AB7C9D41E52 (1)

Weight, g/mol:

292.189926

ΔHf, kcal/mol:

-250.46

Dipole, Da:

7.58

IP(EA), eV:

 -8.18(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1-ethyl-3-methylpyrazol-4-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)CCC3=NC4=C(N3)C=C(C=C4)F)O)CC(C)C)CC5=CNC6=CC=CC=C65

DOS

IR

Vibrations