Mrv1572004221606242D          

 15 15  0  0  0  0            999 V2000
    1.6317    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020113

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CNC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2.ClH/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10;/h3-4,6,8,12H,5,7H2,1-2H3;1H

> <INCHI_KEY>
LUWHVONVCYWRMZ-UHFFFAOYSA-N

> <FORMULA>
C11H16ClNO2

> <MOLECULAR_WEIGHT>
229.7

> <EXACT_MASS>
229.0869565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.487303770750977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine hydrochloride

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8600643429999997

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.138371138508269

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
54.246700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MDMA hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(1,3-Benzodioxol-5-yl)-N-methylpropan-2-amine hydrochloride

> <CAS>
64057-70-1

$$$$