Mrv1572004191602012D          

 10  9  0  0  0  0            999 V2000
    0.9526   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -1.1458    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007382

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NCC1=CC(I)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H

> <INCHI_KEY>
PYFDZOCGFHIRST-UHFFFAOYSA-N

> <FORMULA>
C7H9ClIN

> <MOLECULAR_WEIGHT>
269.51

> <EXACT_MASS>
268.94682

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.746259267465415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-iodophenyl)methanamine hydrochloride

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.0279587303333333

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.204066586762263

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
47.893899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-iodophenyl)methanamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
QUATERNARY AMMONIUM CHLORIDE COMBINATION

> <CAS>
977127-82-4

> <SYNONYMS>
Alkyl substituted quaternary ammonium chloride; Aluminum chloride hydroxide (AlCl2(OH)); Amines, polyethylenepoly-, reaction products with benzyl chloride; Benzene, methyl-, reaction products with sulfur chloride (S2Cl2), hexafluorophosphates(1-); Benzyl dimethyloctadecylammonium chloride; Cellulose, ether with .alpha.-[2-hydroxy-3-(trimethylammonio)propyl]-.omega.-hydroxypoly(oxy-1,2-ethanediyl), chloride; Poly(difluoromethylene), .alpha.-[2-[(2-carboxyethyl)thio]ethyl]-.omega.-fluoro-, reaction products with chromium chloride hydroxide (CrCl2(OH)) (1:2); Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[(methyloctadecyliminio)di-2,1-ethanediyl]bis[.omega.-hydroxy-, chloride (1:1); Vinyl acetate-vinyl chloride copolymer; (Acetic acid, vinyl ester, polymer with chloroethylene); Vinyl chloride-vinyl acetate copolymers; [3-(1,1,2,2-Tetrahydroperfluoro(C6-C20)alkylthio)-2-hydroxypropyl]trimethylammonium chloride

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