Geometry & MOs

Info

ID:

161261

PubChem CID:

57391182

Reduced:

F2N5O5C39H49 (1)

Stoich.:

A2B5C5D39E49 (1)

Weight, g/mol:

410.125802

ΔHf, kcal/mol:

-278.41

Dipole, Da:

7.0

IP(EA), eV:

 -9.18(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

Drug info:

PubChemData

Smile

CCC(C)[C@]1(CCN(C1=O)[C@@H](CCC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC(=CC(=C3)F)F)[C@@H]([C@H]4C[C@H](CN4)OCC5=CC=CC=N5)O)NC(=O)C

DOS

IR

Vibrations