Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002253

> <DATABASE_NAME>
foodb

> <SMILES>
NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHI_KEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.617827871827803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β alanine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002253

> <GENERIC_NAME>
3-Aminopropanoic acid

$$$$