Mrv1572004221606242D          

 16 15  0  0  1  0            999 V2000
   -2.1434    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
  8 12  1  6  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
  8 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020107

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@](C)(N)CC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2.ClH/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3;/h4-5,7-8H,6,12H2,1-3H3;1H/t8-;/m0./s1

> <INCHI_KEY>
OLBMBFHNGDUGST-QRPNPIFTSA-N

> <FORMULA>
C11H18ClNO2

> <MOLECULAR_WEIGHT>
231.72

> <EXACT_MASS>
231.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.95428635303592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(2,5-dimethoxyphenyl)propan-2-amine hydrochloride

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.4889079503333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.911428314497295

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
56.631600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(2,5-dimethoxyphenyl)propan-2-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-2,5-Dimethoxyamphetamine hydrochloride

> <CAS>
50505-85-6

$$$$