Mrv1572004221606242D          

 15 14  0  0  0  0            999 V2000
   -2.0413    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.0036    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    2.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020103

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC(Br)=C(OC)C=C1CCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BrNO2.ClH/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12;/h5-6H,3-4,12H2,1-2H3;1H

> <INCHI_KEY>
UJTWHDAMHSIRDK-UHFFFAOYSA-N

> <FORMULA>
C10H15BrClNO2

> <MOLECULAR_WEIGHT>
296.59

> <EXACT_MASS>
294.997469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.453034831937913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.8410855510000004

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.677359526072586

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
59.83560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bdmpea hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Bromo-2,5-dimethoxyamphetamine hydrochloride

> <CAS>
29705-96-2

$$$$