Mrv1652304062013142D          

 16 17  0  0  0  0            999 V2000
   -1.4143    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096198

> <DATABASE_NAME>
bmdb

> <SMILES>
OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)

> <INCHI_KEY>
BXPGPYRRSKPDOZ-UHFFFAOYSA-N

> <FORMULA>
C9H7NO5S

> <MOLECULAR_WEIGHT>
241.221

> <EXACT_MASS>
241.004493029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.638830412338482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1H-indole-3-carbonyloxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
1.4542773706666667

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.902098502492333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9161048960461358

> <JCHEM_PKA_STRONGEST_BASIC>
-7.493326837105691

> <JCHEM_POLAR_SURFACE_AREA>
96.46000000000001

> <JCHEM_REFRACTIVITY>
54.67930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indole-3-carbonyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096198

> <GENERIC_NAME>
Indole-3-carboxilic acid-O-sulphate

$$$$