Isoalliin
  Mrv2104 06072104262D          

 11 10  0  0  0  0            999 V2000
   -2.6076    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    0.6556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000772

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C=C\S(=O)CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+

> <INCHI_KEY>
OKYHUOHBRKWCQJ-NSCUHMNNNA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.22

> <EXACT_MASS>
177.045964392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03519599758876535

> <JCHEM_AVERAGE_POLARIZABILITY>
17.364204779961604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.505034161274724

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.837072825666763

> <JCHEM_PKA_STRONGEST_BASIC>
8.437867218515805

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
43.9634

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$