Geometry & MOs

Info

ID:	71267
PubChem CID:	48414543
Reduced:	O2N3C18H23 (1)
Stoich.:	A2B3C18D23 (1)
Weight, g/mol:	344.076553
ΔH_f, kcal/mol:	-13.21
Dipole, Da:	3.21
IP(EA), eV:	-9.11(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CNC(=O)CC2=CC=CC=C2

DOS

IR

Vibrations