Mrv2104 06072104352D          

 15 15  0  0  0  0            999 V2000
    7.8768   -4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3058   -4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3058   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -4.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7349   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493   -2.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478   -4.1808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -3.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -5.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001952

> <DATABASE_NAME>
phytohub

> <SMILES>
NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

> <INCHI_KEY>
DEKNNWJXAQTLFA-UHFFFAOYSA-N

> <FORMULA>
C8H11NO5S

> <MOLECULAR_WEIGHT>
233.24

> <EXACT_MASS>
233.035793632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029260882202671082

> <JCHEM_AVERAGE_POLARIZABILITY>
21.482484738894033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.05428583169025365

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.382111747523542

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0836583133295066

> <JCHEM_PKA_STRONGEST_BASIC>
9.635548288610206

> <JCHEM_POLAR_SURFACE_AREA>
109.85000000000001

> <JCHEM_REFRACTIVITY>
53.24

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopamine 4-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$