Mrv0541 02241217212D          

 11 11  0  0  0  0            999 V2000
   -1.3607    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024438

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(C1CC(=O)NO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
NTHMUJMQOXQYBR-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O4

> <MOLECULAR_WEIGHT>
160.128

> <EXACT_MASS>
160.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.866669744666781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(3-oxo-1,2-oxazolidin-5-yl)acetic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-4.027071544096645

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.491786689106846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6934855592877343

> <JCHEM_PKA_STRONGEST_BASIC>
9.114422071688555

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
32.303000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amino(3-oxo-1,2-oxazolidin-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricholomic acid

> <CAS>
2644-49-7

$$$$