Mrv1572004221606462D          

 15 15  0  0  0  0            999 V2000
    1.5820    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    0.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020507

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC=CC=C1N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H

> <INCHI_KEY>
DDMVHGULHRJOEC-UHFFFAOYSA-N

> <FORMULA>
C11H17ClN2O

> <MOLECULAR_WEIGHT>
228.72

> <EXACT_MASS>
228.1029409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.19562348668432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methoxyphenyl)piperazine hydrochloride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.387690050666667

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.842460276839219

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
57.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methoxyphenyl)piperazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2-Methoxyphenyl)piperazine hydrochloride

> <CAS>
5464-78-8

$$$$