Mrv1652304202019302D          

 10  9  0  0  0  0            999 V2000
 9984.3765 9984.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9984.3765 9983.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0910 9983.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8065 9983.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0910 9982.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6623 9985.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9481 9984.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6623 9986.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0910 9985.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8065 9984.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112180

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H](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)/t4-/m0/s1

> <INCHI_KEY>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.426636456180455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
12.997357799160714

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.611000903600003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0355996977858735

> <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>
acetylserine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112180

> <GENERIC_NAME>
N-Acetylserine

$$$$