Mrv1572004221604562D          

 15 14  0  0  0  0            999 V2000
    2.9600    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -0.9429    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018542

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18IN.ClH/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11;/h4-7,9-10,14H,8H2,1-3H3;1H

> <INCHI_KEY>
AFLDFEASYWNJGX-UHFFFAOYSA-N

> <FORMULA>
C12H19ClIN

> <MOLECULAR_WEIGHT>
339.65

> <EXACT_MASS>
339.02507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.782958716804075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.939158333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.34746209231381

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
71.00970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iofetamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Iofetamine hydrochloride

> <CAS>
82691-32-5

$$$$