Geometry & MOs

Info

ID:	49793
PubChem CID:	11533834
Reduced:	ClON6C30H33 (1)
Stoich.:	ABC6D30E33 (1)
Weight, g/mol:	529.246473
ΔH_f, kcal/mol:	68.78
Dipole, Da:	7.13
IP(EA), eV:	-8.84(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-piperazin-1-ylpropyl)urea

Drug info:

PubChemData

Smile

C1CN(CCC1N2CCN(CC2)C3=C(C=C(C=N3)C(=O)NCC4=CC=CC=C4)Cl)CC5=CC=C(C=C5)C#N

DOS

IR

Vibrations