Geometry & MOs

Info

ID:	71235
PubChem CID:	48414494
Reduced:	ClSO2N3C18H20 (1)
Stoich.:	ABC2D3E18F20 (1)
Weight, g/mol:	341.12949
ΔH_f, kcal/mol:	-21.67
Dipole, Da:	2.4
IP(EA), eV:	-8.89(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(6-chloro-2-methylquinolin-3-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2C(=O)NC3=C(S2)C=CC(=C3)Cl

DOS

IR

Vibrations