Geometry & MOs

Info

ID:	71298
PubChem CID:	48414588
Reduced:	ClOF3N4H18C19 (1)
Stoich.:	ABC3D4E18F19 (1)
Weight, g/mol:	302.13789
ΔH_f, kcal/mol:	-77.88
Dipole, Da:	3.76
IP(EA), eV:	-9.02(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2-methyl-5-nitropyridin-3-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)C(F)(F)F

DOS

IR

Vibrations