
 3-guanidinopropionate

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.8122    0.0514   -0.1758 C   0  0  0  0  0
    1.2080    1.4373   -0.2954 C   0  0  0  0  0
   -0.1547    1.5159    0.2684 N   0  0  0  0  0
   -0.9248    1.3231   -0.3513 H   0  0  0  0  0
   -0.4377    1.8118    1.5534 C   0  0  0  0  0
    0.4841    2.0857    2.4691 N   0  0  0  0  0
   -1.7263    1.8692    1.9272 N   0  0  0  0  0
    1.9829   -0.2588    1.2982 C   0  0  0  0  0
    2.4684    0.6904    1.9880 O   0  0  0  0  0
    1.4463   -1.3242    1.6938 O   0  0  0  0  0
    1.1608   -0.6905   -0.6507 H   0  0  0  0  0
    2.7902    0.0131   -0.6668 H   0  0  0  0  0
    1.1106    1.6880   -1.3582 H   0  0  0  0  0
    1.8267    2.2316    0.1367 H   0  0  0  0  0
    1.4559    1.7457    2.3016 H   0  0  0  0  0
    0.2810    2.2013    3.4460 H   0  0  0  0  0
   -2.4667    1.6127    1.2933 H   0  0  0  0  0
   -1.9602    2.0551    2.8912 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  5  2  0  0  0
  3  4  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
M  CHG  2   3   1  10  -1
M  END

>  <Chemical Name>
3-guanidinopropionate

>  <PubChem CID>
25200496

>  <Formula>
C4H9N3O2

>  <Molecular Weight>
131.135000

>  <IUPAC Name>
3-(diaminomethylideneazaniumyl)propanoate

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C(C[NH+]=C(N)N)C(=O)[O-]

>  <Isomeric SMILES>
C(C[NH+]=C(N)N)C(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)

>  <InChI Key>
KMXXSJLYVJEBHI-UHFFFAOYSA-N

