Mrv1652309112116502D          

 17 17  0  0  0  0            999 V2000
    0.3020   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    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
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255249

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)CCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12/h5-6,11,16-17H,3-4,7-10H2,1-2H3

> <INCHI_KEY>
LMYSNFBROWBKMB-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2

> <MOLECULAR_WEIGHT>
237.343

> <EXACT_MASS>
237.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.386575355965523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dipropylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.320206692411475

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925198262669753

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.23458837153714

> <JCHEM_PKA_STRONGEST_BASIC>
10.470118075849184

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
71.86270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(dipropylamino)ethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0255249

> <GENERIC_NAME>
N,N-di-n-propyldopamine

$$$$