Geometry & MOs

Info

ID:

219660

PubChem CID:

85164394

Reduced:

N3O3C14H15 (2)

Stoich.:

A3B3C14D15 (2)

Weight, g/mol:

546.24539

ΔHf, kcal/mol:

-178.73

Dipole, Da:

6.08

IP(EA), eV:

 -7.81(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[amino-[3-[4-[5-(2,5-dimethylpyrrolidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

COC(=O)C1CC2=CNC3=C2C(=CC=C3)NCC(=O)NC(CC4=CNC5=C4C(=CC=C5)NCC(=O)N1)C(=O)OC

DOS

IR

Vibrations