Mrv1572004251603252D          

 15 15  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  4  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006886

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C(O)=NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-8(13)11(15)12-7-6-9-2-4-10(14)5-3-9/h2-5,8,13-14H,6-7H2,1H3,(H,12,15)

> <INCHI_KEY>
UCBDNGDXEQXYDK-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.245

> <EXACT_MASS>
209.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.52956325491465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.15843849002228189

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50525496361786

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5920686016477332

> <JCHEM_PKA_STRONGEST_BASIC>
5.295029491232409

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
57.428900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+/-)-N-LACTOYLTYRAMINE

> <CAS>
781674-18-8

$$$$