Mrv2104 03112210462D          

 12 12  0  0  0  0            999 V2000
   -1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002331

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

> <INCHI_KEY>
YRCWQPVGYLYSOX-UHFFFAOYNA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001666614651539

> <JCHEM_AVERAGE_POLARIZABILITY>
17.970003658738115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-hydroxy-2-(methylamino)ethyl]phenol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.07095160021682706

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.27078147739965

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.755471273972516

> <JCHEM_PKA_STRONGEST_BASIC>
9.14815345799689

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
47.249399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
synephrine

> <JCHEM_VEBER_RULE>
0

$$$$