Geometry & MOs

Info

ID:	42713
PubChem CID:	8149901
Reduced:	OS2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	369.149756
ΔH_f, kcal/mol:	39.14
Dipole, Da:	3.83
IP(EA), eV:	-8.65(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

10-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NCCCC4=CC=CC=C4

DOS

IR

Vibrations