Mrv0541 02241215472D          

 13 13  0  0  0  0            999 V2000
   -3.2596   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -4.4491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7845   -3.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -5.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -5.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000709

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-10-6-13-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1

> <INCHI_KEY>
GBBBJHCSNNEWLH-SECBINFHSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.43871368543607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(R)-hydroxy[(methylamino)methoxy]methyl]phenol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
0.7364766908175713

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.806062254937164

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.460258902014987

> <JCHEM_PKA_STRONGEST_BASIC>
8.130891445487762

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
48.169799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(R)-hydroxy[(methylamino)methoxy]methyl]phenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000709

> <GENERIC_NAME>
(R)-Synephrine

$$$$