Geometry & MOs

Info

ID:	311507
PubChem CID:	126592979
Reduced:	BrFO3N6C25H26 (1)
Stoich.:	ABC3D6E25F26 (1)
Weight, g/mol:	640.18089
ΔH_f, kcal/mol:	-63.51
Dipole, Da:	3.16
IP(EA), eV:	-8.45(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)C(=NC2=CC(=C(C=C2)F)Br)N)C(=O)NC3=CC=C(C=C3)C4=CN(N=C4)CCO

DOS

IR

Vibrations