Geometry & MOs

Info

ID:	143860
PubChem CID:	53271032
Reduced:	SN3O3C20H21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	359.103669
ΔH_f, kcal/mol:	-60.24
Dipole, Da:	7.5
IP(EA), eV:	-9.45(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=C(C=NC=C3)C(=O)O

DOS

IR

Vibrations