Cas no 2109012-60-2 (3-Aminoisonicotinic acid hydrate)

3-Aminoisonicotinic acid hydrate structure
2109012-60-2 structure
Product Name:3-Aminoisonicotinic acid hydrate
CAS No:2109012-60-2
MF:C6H8N2O3
MW:156.139321327209
CID:4827011
Update Time:2023-08-18

3-Aminoisonicotinic acid hydrate Chemical and Physical Properties

Names and Identifiers

    • 3-Aminoisonicotinic acid hydrate
    • Inchi: 1S/C6H6N2O2.H2O/c7-5-3-8-2-1-4(5)6(9)10;/h1-3H,7H2,(H,9,10);1H2
    • InChI Key: VDYSSTUAODLUMK-UHFFFAOYSA-N
    • SMILES: OC(C1C=CN=CC=1N)=O.O

Computed Properties

  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 138
  • Topological Polar Surface Area: 77.2

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