Geometry & MOs

Info

ID:	42712
PubChem CID:	8149900
Reduced:	OS2N3C21H22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	395.112605
ΔH_f, kcal/mol:	47.21
Dipole, Da:	16.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927709
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-(3-phenylpropylamino)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+]CCCC4=CC=CC=C4

DOS

IR

Vibrations