Geometry & MOs

Info

ID:

223723

PubChem CID:

85335479

Reduced:

N7O8C22H25 (1)

Stoich.:

A7B8C22D25 (1)

Weight, g/mol:

515.230823

ΔHf, kcal/mol:

-54.59

Dipole, Da:

8.69

IP(EA), eV:

 -9.53(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperazin-1-ylethyl)urea

Drug info:

PubChemData

Smile

CC1(C(C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])N(CC3=NN(N=N3)C)C4=CC=C(C=C4)[N+](=O)[O-])O)C(OC)OC

DOS

IR

Vibrations