Geometry & MOs

Info

ID:

417012

PubChem CID:

135091089

Reduced:

O6N7C39H53 (1)

Stoich.:

A6B7C39D53 (1)

Weight, g/mol:

342.169191

ΔHf, kcal/mol:

-218.06

Dipole, Da:

5.72

IP(EA), eV:

 -8.93(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5R)-7-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)C3=CC=CC(=C3)CN4C(=CC(=N4)C)C)C(C)C

DOS

IR

Vibrations