Mrv0541 05091313522D          

 18 19  0  0  0  0            999 V2000
    1.8167   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -2.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  4  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_ID>
HMDB0060070

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(N[CH]C2(O)CCN=C(C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O3/c1-9(16)14-6-5-13(17)8-15-12-4-3-10(18-2)7-11(12)13/h3-4,7-8,15,17H,5-6H2,1-2H3,(H,14,16)

> <INCHI_KEY>
SQNQBXWYHXYLQX-UHFFFAOYSA-N

> <FORMULA>
C13H17N2O3

> <MOLECULAR_WEIGHT>
249.2857

> <EXACT_MASS>
249.12391742

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83763139001082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(3-hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6826570886666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.339773079723297

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.487913287517757

> <JCHEM_PKA_STRONGEST_BASIC>
4.73410851086343

> <JCHEM_POLAR_SURFACE_AREA>
74.08000000000001

> <JCHEM_REFRACTIVITY>
70.00970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3-hydroxy-5-methoxy-1,2-dihydroindol-3-yl)ethyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060070

> <GENERIC_NAME>
Melatonin radical

$$$$