Mrv0541 07251214032D
8 7 0 0 0 0 999 V2000
16.4587 -11.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2986 -11.4159 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.7611 -11.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0069 -10.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6319 -12.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0621 -11.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0668 -11.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7599 -10.6271 0.0000 O 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
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0030345
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)CS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
> <INCHI_KEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N
> <FORMULA>
C2H4O5S
> <MOLECULAR_WEIGHT>
140.115
> <EXACT_MASS>
139.977943928
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
10.321029064325284
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-sulfoacetic acid
> <ALOGPS_LOGP>
-1.86
> <JCHEM_LOGP>
-1.0258226076666666
> <ALOGPS_LOGS>
-0.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.9296201811886906
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.770386468067846
> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999
> <JCHEM_REFRACTIVITY>
22.9875
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.30e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sulfoacetic acid
> <JCHEM_VEBER_RULE>
0
$$$$