Geometry & MOs

Info

ID:	275733
PubChem CID:	103817328
Reduced:	OCl2N3C15H15 (1)
Stoich.:	AB2C3D15E15 (1)
Weight, g/mol:	308.067618
ΔH_f, kcal/mol:	3.73
Dipole, Da:	4.68
IP(EA), eV:	-9.8(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-chloro-5-nitropyridin-3-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(C)N(CC1=CC(=CC=C1)Cl)C(=O)C2=CN=C(C=N2)Cl

DOS

IR

Vibrations