Geometry & MOs

Info

ID:	71744
PubChem CID:	48415304
Reduced:	O2N3C23H25 (1)
Stoich.:	A2B3C23D25 (1)
Weight, g/mol:	362.174276
ΔH_f, kcal/mol:	12.12
Dipole, Da:	6.64
IP(EA), eV:	-8.61(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCC#C)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations