Mrv1652306071809412D          

 13 13  0  0  1  0            999 V2000
   -1.3740   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.0952    0.0000 C   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
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003955

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3

> <INCHI_KEY>
UCTWMZQNUQWSLP-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89293203095341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652804138341846

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694259402931468

> <JCHEM_PKA_STRONGEST_BASIC>
8.912171883219303

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
49.23029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-adrenaline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epinephrine

> <CAS>
51-43-4

$$$$