Geometry & MOs

Info

ID:	165875
PubChem CID:	74608688
Reduced:	F2O2N4C21H31 (1)
Stoich.:	A2B2C4D21E31 (1)
Weight, g/mol:	456.126099
ΔH_f, kcal/mol:	-149.76
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754577
Charge, e:	1

Chem-info

IUPAC name:

6-(4-chlorophenyl)-2-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-ium-1-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=C(C=C1)F)F)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

DOS

IR

Vibrations