
  Mrv0541 08091208232D          

 12 11  0  0  0  0            999 V2000
   -0.4547   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001921

> <DATABASE_NAME>
M2MDB

> <SMILES>
Cl.CC(N)CC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H

> <INCHI_KEY>
JJHFCILQSKMLBS-UHFFFAOYSA-N

> <FORMULA>
C9H13ClIN

> <MOLECULAR_WEIGHT>
297.564

> <EXACT_MASS>
296.978120548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.81268639188679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-iodophenyl)propan-2-amine hydrochloride

> <JCHEM_LOGP>
2.73319496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.007781435642768

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
57.067699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
para-iodoamphetamine hydrochloride

> <JCHEM_VEBER_RULE>
1

$$$$
