Geometry & MOs

Info

ID:	42553
PubChem CID:	8149697
Reduced:	O2N3C19H21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	402.050157
ΔH_f, kcal/mol:	-15.94
Dipole, Da:	1.75
IP(EA), eV:	-8.94(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1OC)N[C@@H](C)C(=O)NC2=CC=CC=C2C#N

DOS

IR

Vibrations