Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   18.7164  -15.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1454  -16.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874  -16.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -20.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -19.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -19.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -16.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -17.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309  -17.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -18.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309  -18.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -18.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004817

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2

> <INCHI_KEY>
LCAINUZZHIZKKS-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.110230246963898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-aminoethyl)benzene-1,2,3-triol

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.41738155285414813

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.232234246343577

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.895096881392481

> <JCHEM_PKA_STRONGEST_BASIC>
8.992034766705297

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
45.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxydopamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004817

> <GENERIC_NAME>
5-Hydroxydopamine

> <SYNONYMS>
3,4,5-Trihydroxyphenethylamine; 3,4,5-Trihydroxyphenylethylamine; 5-(2-aminoethyl)-Pyrogallol; 5-(2-aminoethyl)1,2,3-Benzenetriol; 5-(2-Aminoethyl)benzene-1,2,3-triol

$$$$