Geometry & MOs

Info

ID:

127122

PubChem CID:

50991533

Reduced:

O9N13C46H71 (1)

Stoich.:

A9B13C46D71 (1)

Weight, g/mol:

368.119715

ΔHf, kcal/mol:

-360.97

Dipole, Da:

9.52

IP(EA), eV:

 -8.4(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,7-difluoro-6-[(1R)-1-[(6Z)-6-(1-nitrosoethylidene)-5H-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CC(=O)NC(C(=O)N)C(C)(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)N

DOS

IR

Vibrations