Geometry & MOs

Info

ID:	42151
PubChem CID:	8149244
Reduced:	O2S2N4C18H21 (1)
Stoich.:	A2B2C4D18E21 (1)
Weight, g/mol:	377.201122
ΔH_f, kcal/mol:	-6.71
Dipole, Da:	8.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849876
Charge, e:	1

Chem-info

IUPAC name:

2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH+]4CCN(CC4)C(=O)C

DOS

IR

Vibrations