Geometry & MOs

Info

ID:

313816

PubChem CID:

126618017

Reduced:

NOC11H12 (2)

Stoich.:

ABC11D12 (2)

Weight, g/mol:

737.170047

ΔHf, kcal/mol:

-54.63

Dipole, Da:

3.0

IP(EA), eV:

 -9.08(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1=C(NC2=C1C=CC=N2)CC3CCC4=CC=CC=C34

DOS

IR

Vibrations