Geometry & MOs

Info

ID:	42830
PubChem CID:	8150067
Reduced:	OS2N3H19C20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	382.10478
ΔH_f, kcal/mol:	39.79
Dipole, Da:	3.98
IP(EA), eV:	-8.66(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4-methylphenyl)methyl-[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations