Geometry & MOs

Info

ID:

128344

PubChem CID:

51040690

Reduced:

O11N14C39H46 (1)

Stoich.:

A11B14C39D46 (1)

Weight, g/mol:

474.170165

ΔHf, kcal/mol:

-267.11

Dipole, Da:

9.21

IP(EA), eV:

 -8.87(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3,4-dichlorophenyl)methylamino]-7-[[2-(piperidin-1-ylmethyl)cyclobutyl]methyl]-3H-purin-6-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-].C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations