Geometry & MOs

Info

ID:	42529
PubChem CID:	8149666
Reduced:	OSN3C23H29 (1)
Stoich.:	ABC3D23E29 (1)
Weight, g/mol:	410.13608
ΔH_f, kcal/mol:	-22.07
Dipole, Da:	3.03
IP(EA), eV:	-8.56(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N[C@@H](C)CCC4=CC=CC=C4

DOS

IR

Vibrations