
  Mrv0541 02231219532D          

  8  7  0  0  0  0            999 V2000
   22.8423   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1243   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8423  -10.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4096   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2679   -9.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   -8.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6916   -9.3161    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001428

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

> <INCHI_KEY>
RCWCGLALNCIQNM-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2Se

> <MOLECULAR_WEIGHT>
182.08

> <EXACT_MASS>
182.979850365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.775549215069422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-selanylbutanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-3.8710534862989934

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4073907022027106

> <JCHEM_PKA_STRONGEST_BASIC>
9.502587437182541

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.158300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-selanylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
