Geometry & MOs

Info

ID:	42709
PubChem CID:	8149897
Reduced:	OSN3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	396.12043
ΔH_f, kcal/mol:	-17.75
Dipole, Da:	2.99
IP(EA), eV:	-8.56(-0.81)
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]-(3-phenylpropyl)azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCCCC4=CC=CC=C4

DOS

IR

Vibrations