Mrv1652305261923552D          

  7  6  0  0  1  0            999 V2000
   18.6049   -4.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   -2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -5.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -4.1579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1760   -4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  6  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022790

> <DATABASE_NAME>
foodb

> <SMILES>
NC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
PECYZEOJVXMISF-REOHCLBHSA-N

> <FORMULA>
C3H8N2O2

> <MOLECULAR_WEIGHT>
104.1078

> <EXACT_MASS>
104.05857751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.88329737678502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-diaminopropanoic acid

> <ALOGPS_LOGP>
-3.88

> <JCHEM_LOGP>
-4.021651370053583

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1010375086495974

> <JCHEM_PKA_STRONGEST_BASIC>
9.568559967525095

> <JCHEM_POLAR_SURFACE_AREA>
89.33999999999999

> <JCHEM_REFRACTIVITY>
23.6985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-2,3-diaminopropionic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022790

> <GENERIC_NAME>
2,3-Diaminopropionic acid

$$$$