Mrv0541 02241215072D          

 10  9  0  0  0  0            999 V2000
    1.4293   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000970

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)

> <INCHI_KEY>
JJIHLJJYMXLCOY-UHFFFAOYSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.28482611202968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.8067746783333332

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.997357799160795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6110030407267897

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455972986300575

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
31.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000970

> <GENERIC_NAME>
N-Acetyl-L-serine

$$$$