3,4-bis(chloranyl)benzoic acid; 7H-purin-6-amine

Systemtic Name: 3,4-bis(chloranyl)benzoic acid; 7H-purin-6-amine Openeye Name: 3,4-dichlorobenzoic acid; 7H-purin-6-amine CAS Name: 3,4-dichlorobenzoic acid; 7H-purin-6-amine IUPAC Name: 3,4-dichlorobenzoic acid; 7H-purin-6-amine Traditional Name: 7H-adenine; 3,4-dichlorobenzoic acid Formula: C12H9Cl2N5O2 MolecularWeight: 326.13816

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)Cl)Cl.C1=NC2=C(N1)C(=NC=N2)N

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)Cl)Cl.C1=NC2=C(N1)C(=NC=N2)N

InChI

InChI=1S/C7H4Cl2O2.C5H5N5/c8-5-2-1-4(7(10)11)3-6(5)9;6-4-3-5(9-1-7-3)10-2-8-4/h1-3H,(H,10,11);1-2H,(H3,6,7,8,9,10)