4538
  -OEChem-10061700203D

 22 22  0     1  0  0  0  0  0999 V2000
    1.9990    0.0760   -1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    1.9641   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    0.4312    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.4192   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1802   -0.4171   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.4408    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    0.7873   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.6199    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    0.7890    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.6183    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -0.4138    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -1.4454   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.0786    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.4862    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    1.7320   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -2.5667    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -2.5548    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -0.4262    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.0871   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.5236    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.9593    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.7785    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LRCXRAABFLIVAI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NCC(O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2

> <INCHI_KEY>
LRCXRAABFLIVAI-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.181

> <EXACT_MASS>
153.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.939138571058365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-amino-1-hydroxyethyl)phenol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.3247563306054767

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.246884471020266

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.559999697257801

> <JCHEM_PKA_STRONGEST_BASIC>
8.909911414774083

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.474799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norfenefrine

> <JCHEM_VEBER_RULE>
0

$$$$