Geometry & MOs

Info

ID:

423571

PubChem CID:

135119758

Reduced:

ON2C9H10 (2)

Stoich.:

AB2C9D10 (2)

Weight, g/mol:

665.368953

ΔHf, kcal/mol:

-40.12

Dipole, Da:

5.54

IP(EA), eV:

 -9.46(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,13S)-2-(3-methylbutanoyl)-14-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6-[(3-pyrazol-1-ylphenyl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CC1=NC=C2CCC3(C2=N1)CCCN(C3)C(=O)C4=CC=CC(=O)N4

DOS

IR

Vibrations