Mrv1572004221606242D          

 15 15  0  0  0  0            999 V2000
    1.6317    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020111

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(CC1=CC2=C(OCO2)C=C1)NO

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3.ClH/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9;/h2-3,5,7,11-12H,4,6H2,1H3;1H

> <INCHI_KEY>
DMBCJQVFXIKFJX-UHFFFAOYSA-N

> <FORMULA>
C10H14ClNO3

> <MOLECULAR_WEIGHT>
231.68

> <EXACT_MASS>
231.066221

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.409705184570118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]hydroxylamine hydrochloride

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.5361225006666663

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.64284380975078

> <JCHEM_PKA_STRONGEST_BASIC>
4.708532973477725

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
61.72950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]hydroxylamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(1,3-Benzodioxol-5-yl)-N-hydroxypropan-2-amine hydrochloride

> <CAS>
74341-83-6

$$$$