Mrv1572004221603442D          

 14 12  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    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
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  4  0  0  0
  9  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  2   9  -1  14   1
M  END
> <DATABASE_ID>
CHEM012573

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC(C)(CS(O)(=O)=O)N=C([O-])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1

> <INCHI_KEY>
FWFUWXVFYKCSQA-UHFFFAOYSA-M

> <FORMULA>
C7H12NNaO4S

> <MOLECULAR_WEIGHT>
229.23

> <EXACT_MASS>
229.03847332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.064868637470276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-(2-methyl-1-sulfopropan-2-yl)prop-2-enecarboximidate

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.9074420797667581

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.262932756040608

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3151193072623935

> <JCHEM_PKA_STRONGEST_BASIC>
4.0663586519668895

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
58.8256

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-(2-methyl-1-sulfopropan-2-yl)prop-2-enecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propenyl)amino]-, monosodium salt

> <CAS>
5165-97-9

> <SYNONYMS>
2-Acrylamido-2-methylpropanesulphonate sodium salt

$$$$