Geometry & MOs

Info

ID:	42818
PubChem CID:	8150051
Reduced:	OS2N3C19H24 (1)
Stoich.:	AB2C3D19E24 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	20.59
Dipole, Da:	16.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.908537
Charge, e:	0

Chem-info

IUPAC name:

2-(azocan-1-ylmethyl)-6-methyl-5-(4-methylphenyl)-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+]4CCCCCCC4

DOS

IR

Vibrations