Mrv0541 09211104382D          

 17 17  0  0  1  0            999 V2000
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  6  0  0  0
  4 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2455

> <SMILES>
N[C@H](C(O)=O)C1=CC(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=IRJCBFDCFXCWGO-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.423198106106613

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
158.03275669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2O4

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid

> <JCHEM_LOGP>
-2.88833966629262

> <JCHEM_MASS>
158.1121

> <JCHEM_PKA>
6.782657466864377

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
33.9752

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino(3-hydroxy-1,2-oxazol-5-yl)acetic acid

$$$$