Mrv1652306031608202D          

 14 15  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
CHEM044518

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C(=CC=C1)N1CC[NH2+]CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2/p+1

> <INCHI_KEY>
UDQMXYJSNNCRAS-UHFFFAOYSA-O

> <FORMULA>
C10H13Cl2N2

> <MOLECULAR_WEIGHT>
232.13

> <EXACT_MASS>
231.0450302

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.539242048062874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,3-dichlorophenyl)piperazin-1-ium

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
2.753450669

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.822559302973996

> <JCHEM_POLAR_SURFACE_AREA>
19.85

> <JCHEM_REFRACTIVITY>
72.26650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichlorophenylpiperazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Piperazine, 1-(2,3-dichlorophenyl)-

> <CAS>
41202-77-1

$$$$