Mrv1572004221606242D          

 17 16  0  0  1  0            999 V2000
    0.1786    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1786   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
  9 13  1  6  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
  9 17  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020104

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@](C)(N)CC1=C(OC)C=C(C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2.ClH/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3;/h5,7,9H,6,13H2,1-4H3;1H/t9-;/m1./s1

> <INCHI_KEY>
IPIMRNFGYPQKAM-SBSPUUFOSA-N

> <FORMULA>
C12H20ClNO2

> <MOLECULAR_WEIGHT>
245.75

> <EXACT_MASS>
245.1182566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.10025992694621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine hydrochloride

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.002329339666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.936993631124006

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
61.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
R-(-)-2,5-Dimethoxy-4-methylamphetamine hydrochloride

> <CAS>
50505-88-9

$$$$