Mrv1652305271900162D          

  6  5  0  0  0  0            999 V2000
10000.0136 9999.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2987 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5838 9999.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.298710000.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7283 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4461 9999.3862    0.0000 O   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
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030432

> <DATABASE_NAME>
foodb

> <SMILES>
OCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

> <INCHI_KEY>
ALRHLSYJTWAHJZ-UHFFFAOYSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.150999882309067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8035810240000001

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.02280713040642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201252954149806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.477742482637333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.0453

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxypropionic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030432

> <GENERIC_NAME>
3-hydroxypropionate

$$$$