Mrv0541 02231219592D          

 11 11  0  0  1  0            999 V2000
   17.4950  -16.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -19.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -15.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -16.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9240  -16.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -18.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095  -17.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950  -18.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -18.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4950  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240  -17.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004825

> <DATABASE_NAME>
bmdb

> <SMILES>
NC[C@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

> <INCHI_KEY>
QHGUCRYDKWKLMG-QMMMGPOBSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.126257161387905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-amino-1-hydroxyethyl]phenol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.32449219793984985

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.277816208683216

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.64449718047148

> <JCHEM_PKA_STRONGEST_BASIC>
8.983439709187925

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norden

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004825

> <GENERIC_NAME>
p-Octopamine

> <SYNONYMS>
(RS)-Octopamine; 1-(p-Hydroxyphenyl)-2-aminoethanol; 2-Amino-1-(4-hydroxyphenyl)ethanol; 4-Hydroxyphenethanolamine; 4-[2-Amino-1-hydroxyethyl]phenol; Analet; DL-Octopamine; ND 50; Norden; Norphen; Norsympathol; Norsympatol; Norsynephrine; Norton; Octopamine; p-Hydroxyphenylethanolamine; Racemic octopamine

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