Geometry & MOs

Info

ID:	42541
PubChem CID:	8149682
Reduced:	ClOSN3C20H22 (1)
Stoich.:	ABCD3E20F22 (1)
Weight, g/mol:	402.050157
ΔH_f, kcal/mol:	-16.91
Dipole, Da:	2.19
IP(EA), eV:	-8.49(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2-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]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCC4=CC=CC=C4Cl

DOS

IR

Vibrations