Geometry & MOs

Info

ID:	243176
PubChem CID:	99216518
Reduced:	BrO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	431.179124
ΔH_f, kcal/mol:	-23.47
Dipole, Da:	3.27
IP(EA), eV:	-8.74(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CNC(=O)N1C2=CC=C(C=C2)C(=O)N3CCC[C@H]3C4=CC(=CC=C4)Br

DOS

IR

Vibrations