Mrv0541 02231219522D          

 14 14  0  0  0  0            999 V2000
   26.0114  -11.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7261   -8.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4405  -12.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1550   -8.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4405   -9.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1550   -8.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2969  -11.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8694   -7.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7261  -11.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4405  -11.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4405  -10.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7261  -10.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1550  -11.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1550  -10.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023296

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3

> <INCHI_KEY>
JWJCTZKFYGDABJ-UHFFFAOYSA-N

> <FORMULA>
C10H15NO3

> <MOLECULAR_WEIGHT>
197.231

> <EXACT_MASS>
197.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.126091348772846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.0006810773060760073

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.2112903807181

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.051412961702267

> <JCHEM_PKA_STRONGEST_BASIC>
9.249028257921951

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
53.71260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-metanephrine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023296

> <GENERIC_NAME>
Metanephrine

$$$$