Mrv1652304062013122D          

 16 16  0  0  0  0            999 V2000
   -6.0696   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -3.0938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -3.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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>
BMDB0096181

> <DATABASE_NAME>
bmdb

> <SMILES>
OS(=O)(=O)OC(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5S/c11-10(15-16(12,13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13,14)

> <INCHI_KEY>
QSAHCHSSSJBMMN-UHFFFAOYSA-N

> <FORMULA>
C10H12O5S

> <MOLECULAR_WEIGHT>
244.264

> <EXACT_MASS>
244.040544184

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.05477975709983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sulfo 4-phenylbutanoate

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
2.0248180889999996

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.737948146987585

> <JCHEM_PKA_STRONGEST_BASIC>
-7.590690404284446

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
56.84620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 4-phenylbutanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096181

> <GENERIC_NAME>
4-phenylbutanic acid-O-sulphate

$$$$