Geometry & MOs

Info

ID:	447711
PubChem CID:	135284968
Reduced:	O4N8C31H32 (1)
Stoich.:	A4B8C31D32 (1)
Weight, g/mol:	428.14193
ΔH_f, kcal/mol:	3.53
Dipole, Da:	5.94
IP(EA), eV:	-8.62(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[phenoxy-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]-1,3-benzothiazole

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)C2=NC=NC3=C2NC=N3)COC4=CC=CC5=C4C(=C(C=C5)N6CCN(CC6)C(=O)NCC7=CC=CO7)C=O

DOS

IR

Vibrations