jib

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 7
Total Number of Articles : 2
PubChem 163215940
Molecular Formula

C14H12ClN5O2

SMILES

CNC1=C2C(=NC(=N1)Cl)N(C=N2)CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-2-4-9(5-3-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,18,19)

synonyms
  • 4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
  • JIB
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Properties
Property Value
MW 317.73 g/mol
HBD 2
HBA 6
Rotatable Bond Count 4
Exact Mass 317.0679523 g/mol
Monoisotopic Mass 317.0679523 g/mol
Heavy Atom Count 22
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 405
xlogp 2.5
Topological Polar Surface Area 92.9