Geometry & MOs

Info

ID:	42554
PubChem CID:	8149698
Reduced:	ClOS2N3H17C19 (1)
Stoich.:	ABC2D3E17F19 (1)
Weight, g/mol:	401.042332
ΔH_f, kcal/mol:	50.85
Dipole, Da:	8.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.931233
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CC4=CC(=CC=C4)Cl

DOS

IR

Vibrations