Geometry & MOs

Info

ID:	311436
PubChem CID:	126592889
Reduced:	BrFSO3N4H16C17 (1)
Stoich.:	ABCD3E4F16G17 (1)
Weight, g/mol:	515.09683
ΔH_f, kcal/mol:	-85.33
Dipole, Da:	8.89
IP(EA), eV:	-9.27(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[(4-cyano-3-methoxyphenyl)methyl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)C(=NC2=CC(=C(C=C2)F)Br)N)C3=NC=C(S3)C(=O)O

DOS

IR

Vibrations