Mrv1652305221920022D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002262

> <DATABASE_NAME>
foodb

> <SMILES>
NC(C[SeH])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)

> <INCHI_KEY>
ZKZBPNGNEQAJSX-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2Se

> <MOLECULAR_WEIGHT>
168.05

> <EXACT_MASS>
168.964200301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.773331247452647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-selanylpropanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-4.06647676757644

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.079176189051655

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2678685745362661

> <JCHEM_PKA_STRONGEST_BASIC>
8.395568600611247

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
33.4469

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenocystein

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002262

> <GENERIC_NAME>
Selenocysteine

$$$$